Atogepant

  • CAT Number: I003177
  • CAS Number: 1374248-81-3
  • Molecular Formula: C29H23F6N5O3
  • Molecular Weight: 603.525
  • Purity: ≥95%
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Atogepant(CAT: I003177) is a CGRP receptor antagonist that is currently being developed as a potential treatment for migraines. Migraine headaches are believed to be triggered by the release of CGRP, a neuropeptide that plays a crucial role in their pathogenesis. Atogepant works by inhibiting the activity of the CGRP receptor, thereby reducing the frequency and severity of migraine headaches. It has been shown to be effective in several clinical trials, and further studies are ongoing. While Atogepant is generally well-tolerated, common side effects may include nausea, fatigue, and constipation. It is important to note that Atogepant is intended for research purposes only and should not be used for any other purposes.

Catalog Number I003177
CAS Number 1374248-81-3
Synonyms

MK-8031; MK 8031; MK8031. Atogepant.;(3/’S)-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2/’-oxo-1/’,2/’,5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3/’-pyrrolo[2,3-b]pyridine]-3-carboxamide

Molecular Formula

C29H23F6N5O3

Purity 95%
Solubility Soluble in DMSO
Storage 0 - 4 °C for short term or -20 °C for long term
IUPAC Name (3S)-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6/'-5,7-dihydrocyclopenta[b]pyridine]-3/'-carboxamide
InChI 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
InChIKey QIVUCLWGARAQIO-OLIXTKCUSA-N
SMILES O=C1[C@@]2(C=3C(N1)=NC=CC3)CC=4C(C2)=NC=C(C(N[C@H]5C[C@H]([C@@H](C)N(CC(F)(F)F)C5=O)C6=C(F)C(F)=CC=C6F)=O)C4
Reference

1. Preparation of piperidinonylcarboxamideazaindane derivatives for use as CGRP receptor antagonists
<br>
By: Bell, Ian M.; Fraley, Mark E.; Gallicchio, Steven N.; Ginnetti, Anthony; Mitchell, Helen J.; Paone, Daniel V.; Staas, Donnette D.; Wang, Cheng; Zartman, C. Blair; Stevenson, Heather E.
Assignee: Merck Sharp & Dohme Corp., USA<br>
Patent Information: May 18, 2012, WO 2012064910, A1<br>
Application: Nov 10, 2011, WO 2011-US60081<br>
Priority: Nov 12, 2010, US 2010-61413077, Dec 20, 2010, US 2010-61425034, Nov 10, 2011, WO 2011-US60081, Nov 10, 2011, EP 2011-787987, Nov 10, 2011, US 2011-13293177, Sep 12, 2014, US 2014-14485259
Source: PCT Int. Appl., 93pp., Patent, 2012, CODEN: PIXXD2

Language: English
<br><br>
Abstract<br>
Title compds. I [X = CH, CF, CCN, or N; R1 = (un)substituted alkyl, cyclopropylmethyl, cyclobutylmethyl, or [1-(trifluoromethyl)cyclopropyl]methyl; R2 = H or Me; R3, R4, and R7 independently = H, F, Cl, etc.; R5 and R6 independently = H or F; with provisions], and their pharmaceutically acceptable salts, are prepd. and disclosed as CGRP receptor antagonists. Thus, e.g., II was prepd. by a multistep procedure (prepn. given). Select I were evaluated in recombinant receptor functional assays, e.g., II demonstrated a Ki value of 0.067 nM.

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