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Chemical structure of Vorapaxar

GC17545

Vorapaxar

Also known as ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate

Vorapaxar is an orally active, selective, and competitive antagonist of the thrombin receptor protease-activated receptor (PAR-1), with a Kd value of 1·27 ± 0·3nM· Its Ki value increases as plasma concentration rises, reaching 39·2 nM at 100% plasma

ChemicalCAS618385-01-6MW492.58FormulaC29H33FN2O4
CAS number
618385-01-6
Molecular weight
492.58
Formula
C29H33FN2O4
Solubility
≥ 24·65mg/mL in DMSO
InChIKey
ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Catalogue number
GC17545
Brand
GLPBIO
Computed properties PubChem CID 10077130 · XLogP 5.3 · TPSA 77.5 Ų · H-bond donors 1
XLogP
5.3
TPSA
77.5 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
36

SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C

Computed descriptors from PubChem (CID 10077130), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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