UBROGEPANT TRIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H26F3N5O3.3H2O
Molecular Weight	603.5906
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@]1([H])[C@@]([H])(C[C@@]([H])(C(=O)N1CC(F)(F)F)N=C(c2cc3C[C@]4(Cc3nc2)c5cccnc5N=C4O)O)c6ccccc6.O.O.O

InChI

InChIKey=ZFHQRKNHABBCOO-MONFIQOXSA-N

InChI=1S/C29H26F3N5O3.3H2O/c1-16-20(17-6-3-2-4-7-17)11-22(26(39)37(16)15-29(30,31)32)35-25(38)19-10-18-12-28(13-23(18)34-14-19)21-8-5-9-33-24(21)36-27(28)40;;;/h2-10,14,16,20,22H,11-13,15H2,1H3,(H,35,38)(H,33,36,40);3*1H2/t16-,20-,22+,28+;;;/m1.../s1

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C29H26F3N5O3
Molecular Weight	549.5447
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Description
Sources: https://adisinsight.springer.com/drugs/800036373 | https://www.allergan.com/news/news/thomson-reuters/allergan-announces-fda-acceptance-of-new-drug-appl | http://indexsmart.mirasmart.com/AAN2019/PDFfiles/AAN2019-001191.pdf

Ubrogepant, a small molecule drug, is being developed by Merck & Co for the treatment of migraine. The calcitonin gene-related peptide receptor (CGRP) antagonist is administered orally as a film coated tablet. Ubrogepant is a competitive antagonist with high affinity, potency, and selectivity for the human CGRP receptor. In the four clinical studies (ACHIEVE I, ACHIEVE II, UBR-MD-04 and 3110-105-002) ubrogepant demonstrated efficacy, safety and tolerability in the acute treatment of migraine among a broad patient population, including those who had an insufficient response to a triptan or those patients in whom triptans were contraindicated, as well as in patients who had moderate to severe CV risk profile.

Originator

Approval Year

C_max

Value	Dose	Analyte	Population
281.97 nM EXPERIMENT https://journals.sagepub.com/doi/pdf/10.1177/2515816320905082	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	UBROGEPANT plasma	Homo sapiens population: HEALTHY age: ADULT sex: FEMALE food status:
274.25 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/31628854/	100 mg single, oral dose: 100 mg route of administration: Oral experiment type: SINGLE co-administered:	UBROGEPANT plasma	Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: FASTED
1029.75 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/31628854/	400 mg single, oral dose: 400 mg route of administration: Oral experiment type: SINGLE co-administered:	UBROGEPANT plasma	Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: FASTED

AUC

Value	Dose	Analyte	Population
1306.54 nM × h EXPERIMENT https://journals.sagepub.com/doi/pdf/10.1177/2515816320905082	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	UBROGEPANT plasma	Homo sapiens population: HEALTHY age: ADULT sex: FEMALE food status:
1249.39 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/31628854/	100 mg single, oral dose: 100 mg route of administration: Oral experiment type: SINGLE co-administered:	UBROGEPANT plasma	Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: FASTED
5127.06 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/31628854/	400 mg single, oral dose: 400 mg route of administration: Oral experiment type: SINGLE co-administered:	UBROGEPANT plasma	Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: FASTED

T_1/2

Value	Dose	Analyte	Population
3.54 h EXPERIMENT https://journals.sagepub.com/doi/pdf/10.1177/2515816320905082	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	UBROGEPANT plasma	Homo sapiens population: HEALTHY age: ADULT sex: FEMALE food status:
4.41 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/31628854/	100 mg single, oral dose: 100 mg route of administration: Oral experiment type: SINGLE co-administered:	UBROGEPANT plasma	Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: FASTED
5.06 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/31628854/	400 mg single, oral dose: 400 mg route of administration: Oral experiment type: SINGLE co-administered:	UBROGEPANT plasma	Homo sapiens population: HEALTHY age: ADULT sex: FEMALE / MALE food status: FASTED

Doses

Dose	Population	Adverse events
25 mg multiple, oral Dose: 25 mg Route: oral Route: multiple Dose: 25 mg Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	unhealthy, 18-71 years Health Status: unhealthy Age Group: 18-71 years Sex: M+F Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	Other AEs: Upper respiratory tract infection, Nausea... Other AEs: Upper respiratory tract infection (1.3%) Nausea (2.9%) Nasopharyngitis (1%) Dizziness (2.3%) Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/
25 mg 1 times / day single, oral Dose: 25 mg, 1 times / day Route: oral Route: single Dose: 25 mg, 1 times / day Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	unhealthy, 18-71 years Health Status: unhealthy Age Group: 18-71 years Sex: M+F Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	Other AEs: Nausea, Dizziness... Other AEs: Nausea (2.5%) Dizziness (2.1%) Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/
100 mg multiple, oral Recommended Dose: 100 mg Route: oral Route: multiple Dose: 100 mg Sources: https://www.accessdata.fda.gov/drugsatfda_docs/label/2019/211765s000lbl.pdf	unhealthy, 18-75 years Health Status: unhealthy Age Group: 18-75 years Sex: M+F Sources: https://www.accessdata.fda.gov/drugsatfda_docs/label/2019/211765s000lbl.pdf	Disc. AE: Nausea... Other AEs: Nausea, Somnolence... AEs leading to discontinuation/dose reduction: Nausea Other AEs: Nausea (4%) Somnolence (3%) Dry mouth (2%) Sources: https://www.accessdata.fda.gov/drugsatfda_docs/label/2019/211765s000lbl.pdf
50 mg multiple, oral Recommended Dose: 50 mg Route: oral Route: multiple Dose: 50 mg Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	unhealthy, 18-75 years Health Status: unhealthy Age Group: 18-75 years Sex: M+F Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	Other AEs: ALT increased, AST increased... Other AEs: ALT increased (0.4%) AST increased (0.2%) ALP increased (0.2%) Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/
50 mg multiple, oral Recommended Dose: 50 mg Route: oral Route: multiple Dose: 50 mg Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	unhealthy, 18-75 years Health Status: unhealthy Age Group: 18-75 years Sex: M+F Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	Other AEs: Upper respiratory tract infection, Nausea... Other AEs: Upper respiratory tract infection (2.7%) Nausea (2.5%) Nasopharyngitis (2.3%) Dizziness (2%) Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/
50 mg multiple, oral Recommended Dose: 50 mg Route: oral Route: multiple Dose: 50 mg Sources: https://www.accessdata.fda.gov/drugsatfda_docs/label/2019/211765s000lbl.pdf	unhealthy, 18-75 years Health Status: unhealthy Age Group: 18-75 years Sex: M+F Sources: https://www.accessdata.fda.gov/drugsatfda_docs/label/2019/211765s000lbl.pdf	Other AEs: Nausea, Somnolence... Other AEs: Nausea (2%) Somnolence (2%) Dry mouth (< 1%) Sources: https://www.accessdata.fda.gov/drugsatfda_docs/label/2019/211765s000lbl.pdf
50 mg 1 times / day single, oral Recommended Dose: 50 mg, 1 times / day Route: oral Route: single Dose: 50 mg, 1 times / day Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	unhealthy, 18-75 years Health Status: unhealthy Age Group: 18-75 years Sex: M+F Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/	Other AEs: Nausea, Dizziness... Other AEs: Nausea (2%) Dizziness (1.4%) Sources: https://pubmed.ncbi.nlm.nih.gov/31742631/
100 mg multiple, oral Recommended Dose: 100 mg Route: oral Route: multiple Dose: 100 mg Sources: https://pubmed.ncbi.nlm.nih.gov/31913519/	unhealthy, average 42 years Health Status: unhealthy Age Group: average 42 years Sex: M+F Sources: https://pubmed.ncbi.nlm.nih.gov/31913519/	Disc. AE: Abnormal ECG, Extrasystoles... Other AEs: Nasopharyngitis, Upper respiratory tract infection... AEs leading to discontinuation/dose reduction: Abnormal ECG (0.2%) Extrasystoles (0.2%) Nausea (0.2%) Palpitations (0.2%) Pruritus (0.2%) ALT increased (0.2%) AST increased (0.2%) Other AEs: Nasopharyngitis (grade 1-2, 11.5%) Upper respiratory tract infection (grade 1-2, 10.8%) Sinusitis (grade 1-2, 6.4%) Urinary tract infection (grade 1-2, 6.4%) Influenza (grade 1-2, 6.1%) Nausea (grade 1-2, 4.6%) Bronchitis (grade 1-2, 4.4%) Blood creatine phosphokinase increased (grade 1-2, 3.9%) ALT increased (grade 1-2, 3.7%) AST increased (grade 1-2, 3.4%) Back pain (grade 1-2, 3.4%) Nephrolithiasis (grade 1-2, 3.2%) Dizziness (grade 1-2, 2.9%) Anxiety (grade 1-2, 2.7%) Cough (grade 1-2, 2.7%) Diarrhea (grade 1-2, 2.7%) Arthralgia (grade 1-2, 2.4%) Gastroenteritis viral (grade 1-2, 2.4%) Muscle strain (grade 1-2, 2.4%) Depression (grade 1-2, 1.2%) Migraine (grade 1-2, 1%) Abdominal pain (grade 1-2, 0.5%) Sources: https://pubmed.ncbi.nlm.nih.gov/31913519/
50 mg multiple, oral Recommended Dose: 50 mg Route: oral Route: multiple Dose: 50 mg Sources: https://pubmed.ncbi.nlm.nih.gov/31913519/	unhealthy, average 42 years Health Status: unhealthy Age Group: average 42 years Sex: M+F Sources: https://pubmed.ncbi.nlm.nih.gov/31913519/	Disc. AE: Nausea, Thrombocytopenia... Other AEs: Nasopharyngitis, Upper respiratory tract infection... AEs leading to discontinuation/dose reduction: Nausea (0.2%) Thrombocytopenia (0.2%) Urticaria (0.2%) Vomiting (0.2%) Other AEs: Nasopharyngitis (grade 1-2, 8.2%) Upper respiratory tract infection (grade 1-2, 11.6%) Sinusitis (grade 1-2, 6.9%) Urinary tract infection (grade 1-2, 5.4%) Influenza (grade 1-2, 4.2%) Nausea (grade 1-2, 4.7%) Bronchitis (grade 1-2, 3.2%) Blood creatine phosphokinase increased (grade 1-2, 2.5%) ALT increased (grade 1-2, 2.2%) AST increased (grade 1-2, 1.7%) Back pain (grade 1-2, 3.5%) Nephrolithiasis (grade 1-2, 1%) Dizziness (grade 1-2, 1.2%) Anxiety (grade 1-2, 1.5%) Cough (grade 1-2, 2%) Diarrhea (grade 1-2, 2.5%) Arthralgia (grade 1-2, 2.7%) Gastroenteritis viral (grade 1-2, 1.7%) Muscle strain (grade 1-2, 0.5%) Depression (grade 1-2, 3.2%) Migraine (grade 1-2, 1.5%) Abdominal pain (grade 1-2, 1%) Epididymitis (grade 1-2, 3.2%) Testicular pain (grade 1-2, 3.2%) Sources: https://pubmed.ncbi.nlm.nih.gov/31913519/
400 mg 1 times / day single, oral Highest studied dose Dose: 400 mg, 1 times / day Route: oral Route: single Dose: 400 mg, 1 times / day Sources: https://pubmed.ncbi.nlm.nih.gov/31628854/	healthy, mean age 29.2 years Health Status: healthy Age Group: mean age 29.2 years Sex: M+F Sources: https://pubmed.ncbi.nlm.nih.gov/31628854/	Other AEs: Nausea, Diarrhea... Other AEs: Nausea (1.3%) Diarrhea (2.6%) Abdominal pain (1.3%) Vomiting (1.3%) Medical device site reaction (1.3%) Vessel puncture site pain (2.6%) Electrocardiogram QT prolonged (1.3%) AST increased (1.3%) Headache (2.6%) Insomnia (1.3%) Cough (1.3%) Oropharyngeal pain (1.3%) Sources: https://pubmed.ncbi.nlm.nih.gov/31628854/
400 mg 1 times / day multiple, oral Highest studied dose Dose: 400 mg, 1 times / day Route: oral Route: multiple Dose: 400 mg, 1 times / day Sources: https://pubmed.ncbi.nlm.nih.gov/31899602/	healthy, range 21–51 years Health Status: healthy Age Group: range 21–51 years Sex: M Sources: https://pubmed.ncbi.nlm.nih.gov/31899602/	Other AEs: Headache, Nausea... Other AEs: Headache (grade 1-2, 16.7%) Nausea (grade 1-2, 16.7%) Abdominal discomfort (grade 1-2, 16.7%) Abdominal pain upper (grade 1-2, 16.7%) Application site irritation (grade 1-2, 16.7%) Herpes simplex (grade 1-2, 16.7%) Sources: https://pubmed.ncbi.nlm.nih.gov/31899602/

AEs

Overview

CYP3A4	CYP2C9	CYP2D6	hERG
substrate 1470 inhibitor 1172 inducer 657	inhibitor 1318	inhibitor 1421	inhibitor 1360

OverviewOther

Other Inhibitor	Other Substrate	Other Inducer
CYP1A2 1268 CYP2B6 679 CYP2C8 761 CYP2C19 1215 UGT1A1 174 P-gp 1089 BCRP 574 BSEP 363 MRP3 148 MRP4 194 OAT1 547 OAT3 570 OATP1B1 698 OATP1B3 613 OCT2 582	P-gp 1223 BCRP 461 OATP1B1 353 OATP1B3 303 OAT1 290 OAT3 299	CYP1A2 618 CYP2B6 486

Drug as perpetrator

Target	Modality	Activity
BCRP 639	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
BSEP 364	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
CYP1A2 1406	inducer 1333 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
CYP1A2 1406	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
CYP2B6 845	inducer 1333 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
CYP2B6 845	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
CYP3A4 1462	inducer 1333 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
CYP3A4 1462	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
MRP3 200	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
MRP4 226	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
OAT1 551	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
OAT3 572	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
P-gp 1255	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
CYP2C19 1277	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
CYP2C8 810	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
CYP2C9 1362	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
CYP2D6 1455	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
OATP1B1 713	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
OATP1B3 622	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
OCT2 583	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
UGT1A1 219	inhibitor 2614 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak

Drug as victim

Target	Modality	Activity	Clinical evidence
CYP3A4 1470	substrate 2752 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=7 Page: 7	major	yes (co-administration study) Comment: Co-administration of ubrogepant with ketoconazole, a strong CYP3A4 inhibitor, resulted in a 9.7 fold increase in ubrogepant AUC0-inf and a 5.3-fold increase in ubrogepant Cmax Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=7 Page: 7
OAT3 299	substrate 2752 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	no
OAT1 290	substrate 2752 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
OATP1B1 353	substrate 2752 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
OATP1B3 303	substrate 2752 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	weak
BCRP 461	substrate 2752 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=13 Page: 13	yes
P-gp 1223	substrate 2752 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=9 Page: 9	yes	likely (co-administration study) Comment: Drug interaction with verapamil (a combined P-gp inhibitor and moderate CYP3A4 inhibitor) resulted in a 3.5-fold increase in exposure. This increase in exposure can be due to the combined P-gp/CYP3A4 inhibition and the relative contribution of P-gp inhibition needs to be segregated to provide dose adjustment recommendation with P-gp only inhibitors Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000ClinPharmR.pdf#page=9 Page: 9

Tox targets

Target	Modality	Activity	Metabolite	Clinical evidence
hERG 1392	inhibitor 1374 Sources: https://www.accessdata.fda.gov/drugsatfda_docs/nda/2019/211765Orig1s000PharmR.pdf#page=18 Page: 18

Sourcing

Vendor/Aggregator	ID	URL
AK Scientific	9511AL
Compound Cloud	68748835
Excenen	EX-A3049
Hairui	UBCQ025
Molnova	M11544
MuseChem	R021588
ZINC	ZINC000095598454	http://zinc15.docking.org/substances/ZINC000095598454

PubMed

Title	Date	PubMed
A phase IIb randomized, double-blind, placebo-controlled trial of ubrogepant for the acute treatment of migraine.	2016 Aug	27269043
CGRP as the target of new migraine therapies - successful translation from bench to clinic.	2018 Jun	29691490
Therapeutic novelties in migraine: new drugs, new hope?	2019 Apr 17	30995909
Advances in orally administered pharmacotherapy for the treatment of migraine.	2019 Feb	30475090

Patents

Sample Use Guides

In Vivo Use Guide

Migraine: ubrogepant 1 mg, 10 mg, 25 mg, 50 mg, 100 mg. Ubrogepant 100 mg was significantly superior to placebo for two-hour pain freedom but not for two-hour headache response.

Route of Administration: Oral

In Vitro Use Guide

The binding affinity for native (Ki=0.067 nM) and cloned human (Ki=0.070 nM) and rhesus (Ki=0.079 nM) receptors was similar for ubrogepant, with relatively lower affinities for CGRP receptors of other species (ranging from Ki=9.6 to 47 nM). Ubrogepant potently blocked human α-CGRP–stimulated cAMP response (IC50 of 0.08) and exhibited highly selective antagonist activity in relation to the CGRP receptor compared with other members of the human calcitonin receptor family.

Substance Class	Chemical Created by `admin` on `Fri Jun 25 22:53:59 UTC 2021` Edited by `admin` on `Fri Jun 25 22:53:59 UTC 2021`
Record UNII	02S17TLD81
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

UBROGEPANT TRIHYDRATE

Common Name

English

MK-1602 TRIHYDRATE

Code

English

SPIRO(6H-CYCLOPENTA(B)PYRIDINE-6,3'-(3H)PYRROLO(2,3-B)PYRIDINE)-3-CARBOXAMIDE, 1',2',5,7-TETRAHYDRO-N-((3S,5S,6R)-6-METHYL-2-OXO-5-PHENYL-1-(2,2,2-TRIFLUOROETHYL)-3-PIPERIDINYL)-2'-OXO-, HYDRATE (1:3), (3'S)-

Systematic Name

English

(3'S)-N-((3S,5S,6R)-6-METHYL-2-OXO-5-PHENYL-1-(2,2,2-TRIFLUOROETHYL)PIPERIDIN-3-YL)-2'-OXO-1',2',5,7-TETRAHYDROSPIRO(CYCLOPENTA(B)PYRIDINE-6,3'-PYRROLO(2,3-B)PYRIDINE)-3-CARBOXAMIDE TRIHYDRATE

Systematic Name

English

Code System Code Type Description

FDA UNII

02S17TLD81

Created by admin on Fri Jun 25 22:54:00 UTC 2021 , Edited by admin on Fri Jun 25 22:54:00 UTC 2021

PRIMARY

CAS

1488325-95-6

Created by admin on Fri Jun 25 22:54:00 UTC 2021 , Edited by admin on Fri Jun 25 22:54:00 UTC 2021

PRIMARY

PUBCHEM

131733699

Created by admin on Fri Jun 25 22:54:00 UTC 2021 , Edited by admin on Fri Jun 25 22:54:00 UTC 2021

PRIMARY

Related Record Type Details


					AD0O8X2QJR

UBROGEPANT

PARENT -> SALT/SOLVATE

Related Record Type Details


					AD0O8X2QJR

UBROGEPANT

ACTIVE MOIETY

Details

SMILES

InChI

DescriptionSources: https://adisinsight.springer.com/drugs/800036373 | https://www.allergan.com/news/news/thomson-reuters/allergan-announces-fda-acceptance-of-new-drug-appl | http://indexsmart.mirasmart.com/AAN2019/PDFfiles/AAN2019-001191.pdf

Originator

Approval Year

Cmax

AUC

T1/2

Doses

AEs

Overview

OverviewOther

Drug as perpetrator​

Drug as victim

Tox targets

Sourcing

PubMed

Patents

Sample Use Guides

Description
Sources: https://adisinsight.springer.com/drugs/800036373 | https://www.allergan.com/news/news/thomson-reuters/allergan-announces-fda-acceptance-of-new-drug-appl | http://indexsmart.mirasmart.com/AAN2019/PDFfiles/AAN2019-001191.pdf

C_max

T_1/2

Drug as perpetrator