CHEBI:196955 - atogepant

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name atogepant ChEBI ID CHEBI:196955 Definition A secondary carboxamide resulting from the formal condensation of the carboxy group of (3'S)-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxylic acid with the amino group of (3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one. It is a selective oral, small-molecule antagonist of calcitonin gene-related peptide (CGRP) receptor that has been approved for the treatment of migraine. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia Formula C29H23F6N5O3 Net Charge 0 Average Mass 603.525 Monoisotopic Mass 603.17051 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 [H][C@]1(C[C@H](NC(=O)C2=CC3=C(C[C@]4(C3)C(=O)NC3=C4C=CC=N3)N=C2)C(=O)N(CC(F)(F)F)[C@@H]1C)C1=C(F)C=CC(F)=C1F Roles Classification Biological Role(s): calcitonin gene-related peptide receptor antagonist An antagonist at any calcitonin gene-related peptide receptor. View more via ChEBI Ontology ChEBI Ontology Outgoing atogepant (CHEBI:196955) has role calcitonin gene-related peptide receptor antagonist (CHEBI:196956) atogepant (CHEBI:196955) is a azaspiro compound (CHEBI:35624) atogepant (CHEBI:196955) is a organic heterotetracyclic compound (CHEBI:38163) atogepant (CHEBI:196955) is a piperidones (CHEBI:48589) atogepant (CHEBI:196955) is a secondary carboxamide (CHEBI:140325) atogepant (CHEBI:196955) is a trifluorobenzene (CHEBI:83576) IUPAC Name (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 INNs Sources atogepant WHO MedNet atogepant WHO MedNet atogépant WHO MedNet atogepantum WHO MedNet Synonyms Sources AGN-241689 DrugBank MK-8031 DrugBank Brand Name Source Qulipta ChEBI Manual Xrefs Databases Atogepant Wikipedia D11313 KEGG DRUG DB16098 DrugBank View more database links Registry Number Type Source 1374248-81-3 CAS Registry Number DrugBank Citations Types Sources 34407343 PubMed citation Europe PMC 34813050 PubMed citation Europe PMC 34964810 PubMed citation Europe PMC 35085204 PubMed citation Europe PMC 35093013 PubMed citation Europe PMC 35230651 PubMed citation Europe PMC 35319319 PubMed citation Europe PMC 35332801 PubMed citation Europe PMC 35358493 PubMed citation Europe PMC 35469689 PubMed citation Europe PMC 35493707 PubMed citation Europe PMC 35675076 PubMed citation Europe PMC 35705886 PubMed citation Europe PMC 35983926 PubMed citation Europe PMC 36153941 PubMed citation Europe PMC 36226229 PubMed citation Europe PMC 36396451 PubMed citation Europe PMC 36552072 PubMed citation Europe PMC 36602199 PubMed citation Europe PMC 36620892 PubMed citation Europe PMC 36651532 PubMed citation Europe PMC 37038933 PubMed citation Europe PMC 37210713 PubMed citation Europe PMC 37278480 PubMed citation Europe PMC 37424270 PubMed citation Europe PMC 37516124 PubMed citation Europe PMC 37516125 PubMed citation Europe PMC 37564925 PubMed citation Europe PMC 37630989 PubMed citation Europe PMC 37638400 PubMed citation Europe PMC 37650778 PubMed citation Europe PMC 37656319 PubMed citation Europe PMC Last Modified 04 September 2023