ATOGEPANT

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Synonyms
Status
Molecule Category Free-form
UNII 7CRV8RR151

Structure

InChI Key QIVUCLWGARAQIO-OLIXTKCUSA-N
Smiles 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

Mechanism of Action Action Reference
Calcitonin gene-related peptide type 1 receptor antagonist 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
- - - 0.015 -
Other membrane protein
- - - 0.015 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.015 -

Target Conservation

Protein: Calcitonin gene-related peptide type 1 receptor
Description: Calcitonin gene-related peptide type 1 receptor
Organism : Homo sapiens
Q16602 ENSG00000064989

Related Entries

Cross References

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