VORAPAXAR

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC B01AC26
UNII ZCE93644N2

Structure

InChI Key ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Smiles CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChI
InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H33FN2O4
Molecular Weight 492.59
AlogP 5.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 77.52
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 76
Enzyme
- - - - 76
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Protease-activated receptor Protease-activated receptor
- 1.1-250 - 1.1-13 25-101
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 0.9-98.3
Homo sapiens
- 1.1-250 - 1.1-13 25-101
Macaca fascicularis
- - - - 100-100

Cross References

Resources Reference
ChEBI 82702
ChEMBL CHEMBL493982
DrugBank DB09030
DrugCentral 4870
FDA SRS ZCE93644N2
Guide to Pharmacology 4047
PDB VPX
PubChem 10077130
SureChEMBL SCHEMBL471187
ZINC ZINC000003925861
CONTENTS