OLCEGEPANT

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII WOA5J8TX6M
EPA CompTox DTXSID10174443

Structure

InChI Key ITIXDWVDFFXNEG-JHOUSYSJSA-N
Smiles NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChI
InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H47Br2N9O5
Molecular Weight 869.66
AlogP 4.41
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 176.47
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 54.0

Pharmacology

Mechanism of Action Action Reference
Calcitonin gene-related peptide type 1 receptor antagonist ANTAGONIST PubMed 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
0.026 0.02-4 0.03981-0.07943 0.005-3.4 -
Other membrane protein
- 0.03-0.1 - 0.005-0.03162 -
Secreted protein
- - - 0.014 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.026 0.02-4 0.03981-0.07943 0.005-0.03162 -
Rattus norvegicus
- 6.4 - 3.4-3.4 -

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 CHEMBL207197
DrugBank DB04869
FDA SRS WOA5J8TX6M
Guide to Pharmacology 702
PDB 3N6
PubChem 6918509
SureChEMBL SCHEMBL2252127
ZINC ZINC000098052868
CONTENTS