ATOGEPANT

Search structure
Synonyms:
Status: Approved (2021)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 7CRV8RR151

Structure
InChI Key QIVUCLWGARAQIO-OLIXTKCUSA-N
Smile C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H23F6N5O3
Molecular Weight 603.52
AlogP 3.95
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 104.29
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Calcitonin gene-related peptide type 1 receptor antagonist Other Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Calcitonin-like receptor Calcitonin gene-related peptide receptor
- - - 0 -
Other membrane protein
- - - 0 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Migraine Disorders 4 D008881 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3991065
DrugBank DB16098
FDA SRS 7CRV8RR151
Guide to Pharmacology 9730
PubChem 72163100
SureChEMBL SCHEMBL4570348
CONTENTS