RIMEGEPANT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 997WVV895X
EPA CompTox DTXSID70156003

Structure

InChI Key KRNAOFGYEFKHPB-ANJVHQHFSA-N
Smiles N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F
InChI
InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H28F2N6O3
Molecular Weight 534.57
AlogP 4.49
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 119.13
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
Calcitonin gene-related peptide type 1 receptor antagonist ANTAGONIST PubMed
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
0.14 - - 0.027 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Callithrix jacchus
- - - - 75
Homo sapiens
0.14 - - 0.027 -

Target Conservation

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

Cross References

Resources Reference
ChEMBL CHEMBL2178422
DrugBank DB12457
DrugCentral 5381
FDA SRS 997WVV895X
Guide to Pharmacology 10704
PubChem 51049968
SureChEMBL SCHEMBL1670580
ZINC ZINC000068267814
CONTENTS