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Chemical structure of Vorapaxar sulfate

GC64347

Vorapaxar sulfate

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;sulfuric acid

Vorapaxar sulfate (SCH 530348 sulfate), an antiplatelet agent, is a selective, orally active, and competitive thrombin receptor protease-activated receptor (PAR-1) antagonist (Ki=8·1 nM)

ChemicalCAS705260-08-8MW590.66FormulaC29H35FN2O8S
CAS number
705260-08-8
Molecular weight
590.66
Formula
C29H35FN2O8S
Solubility
DMSO ： 125 mg/mL (211·63 mM; Need ultrasonic)|Water ： ＜ 0·1 mg/mL (ultrasonic;warming;heat to 60°C) (insoluble)
InChIKey
NQRYCIGCIAWEIC-CKLVGUEFSA-N
Catalogue number
GC64347
Brand
GLPBIO
Computed properties PubChem CID 10077129 · TPSA 161 Ų · H-bond donors 3 · H-bond acceptors 10
TPSA
161 Ų
H-bond donors
3
H-bond acceptors
10
Rotatable bonds
6
Heavy atoms
41

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.OS(=O)(=O)O

Computed descriptors from PubChem (CID 10077129), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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