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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H23F6N5O3.H2O
Molecular Weight 621.5303
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ATOGEPANT MONOHYDRATE

SMILES

O.C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC5=C4C=CC=N5)C(=O)N1CC(F)(F)F)C6=C(F)C(F)=CC=C6F

InChI

InChIKey=DNQNJYKTHVZTIE-XNWQQXPHSA-N
InChI=1S/C29H23F6N5O3.H2O/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43;/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43);1H2/t13-,16-,20+,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 C29H23F6N5O3
Molecular Weight 603.515
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

MK-8031 (also known as Atogepant) is piperidinonylcarboxamideazaindane derivative patented by Merck Sharp & Dohme Corp as CGRP receptor antagonist useful for prevention and treatment of Migraine. A press release in June 2018 announced positive results for MK-8031, in a Phase 2 trial of daily use for episodic migraine prevention. MK-8031appeared to show good efficacy in migraine prevention and no significant liver toxicity signal at any dose despite daily dosing for 3 months. Phase III clinical trial was initiated in 2019 and currently in progress.

Approval Year

PubMed

PubMed

TitleDatePubMed
Anti-Calcitonin Gene-Related Peptide (CGRP) Therapies: Update on a Previous Review After the American Headache Society 60th Scientific Meeting, San Francisco, June 2018.
2018 Nov
Patents

Patents

Sample Use Guides

60 mg once a day
Route of Administration: Oral
Substance Class Chemical
Created
by admin
on Sat Dec 16 19:03:39 GMT 2023
Edited
by admin
on Sat Dec 16 19:03:39 GMT 2023
Record UNII
J5C8QEM2XX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ATOGEPANT MONOHYDRATE
Common Name 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-1-(2,2,2-TRIFLUOROETHYL)-5-(2,3,6-TRIFLUOROPHENYL)-3-PIPERIDINYL)-2'-OXO-, HYDRATE (1:1), (3'S)-
Systematic Name English
Code System Code Type Description
PUBCHEM
118023587
Created by admin on Sat Dec 16 19:03:40 GMT 2023 , Edited by admin on Sat Dec 16 19:03:40 GMT 2023
PRIMARY
FDA UNII
J5C8QEM2XX
Created by admin on Sat Dec 16 19:03:40 GMT 2023 , Edited by admin on Sat Dec 16 19:03:40 GMT 2023
PRIMARY
CAS
1488325-98-9
Created by admin on Sat Dec 16 19:03:40 GMT 2023 , Edited by admin on Sat Dec 16 19:03:40 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE