ATOGEPANT

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H23F6N5O3
Molecular Weight	603.5161
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)c6c(ccc(c6F)F)F

InChI

InChIKey=QIVUCLWGARAQIO-OLIXTKCUSA-N

InChI=1S/C29H23F6N5O3/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)/t13-,16-,20+,28+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C29H23F6N5O3
Molecular Weight	603.5161
Charge	0
Count

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

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/30403405 | https://www.ncbi.nlm.nih.gov/pubmed/30484333

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.

Originator

Approval Year

PubMed

Title	Date	PubMed
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	30403405

Patents

Sample Use Guides

In Vivo Use Guide

60 mg once a day

Route of Administration: Oral

Substance Class	Chemical Created by `admin` on `Sat Jun 26 04:59:37 UTC 2021` Edited by `admin` on `Sat Jun 26 04:59:37 UTC 2021`
Record UNII	7CRV8RR151
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ATOGEPANT

Official Name

English

ATOGEPANT [USAN]

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-, (3'S)-

Systematic Name

English

ATOGEPANT [INN]

Common Name

English

(3'S)-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'-OXOSPIRO(6H-CYCLOPENTA(B)PYRIDINE-6,3'-(3H)PYRROLO(2,3-B)PYRIDINE)-3-CARBOXAMIDE

Systematic Name

English

ATOGEPANT [WHO-DD]

Common Name

English

AGN-241689

Code

English

MK-8031

Code

English

Code System Code Type Description

CAS

1374248-81-3