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Vorapaxar sulfate

CAT: 1568-C03395-1gSize: 1 gDry Ice: NoHazardous: No
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CAS Number
705260-08-8
Synonyms
SCH 530348 sulfate
Target
PAR
Applications
GPCR & G Protein
Molecular Formula
C29H33FN2O4.H2O4S
Additionnal Information
Vorapaxar sulfate (SCH 530348 sulfate) is a selective and orally active antagonist of protease-activated receptor (PAR-1), with a Ki value of 8.1 nM. Vorapaxar sulfate reduces thrombin receptor-activating peptide (TRAP) -induced platelet aggregation in a dose-dependent manner.

Chemical Information

Vorapaxar Sulfate

Vorapaxar sulfate is an organic sulfate salt obtained by combining vorapaxar with one molar equivalent of sulfuric acid. A protease-activated receptor-1 antagonist used for the reduction of thrombotic cardiovascular events in patients with a history of myocardial infarction (MI) or with peripheral arterial disease. It has been shown to reduce the rate of a combined endpoint of cardiovascular death, MI, stroke and urgent coronary revascularisation. It has a role as a cardiovascular drug, a platelet aggregation inhibitor and a protease-activated receptor-1 antagonist. It contains a vorapaxar(1+).

CAS Number705260-08-8
PubChem CID10077129
IUPAC Nameethyl 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
Molecular FormulaC29H35FN2O8S
Molecular Weight590.7
Topological Polar Surface Area161
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity902
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
InChI
InChI=1S/C29H33FN2O4.H2O4S/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;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1
InChIKey
NQRYCIGCIAWEIC-CKLVGUEFSA-N
Chemical Structure
2D Structure
2D structure of Vorapaxar Sulfate
CAS: 705260-08-8
CID: 10077129
Formula: C29H35FN2O8S
MW: 590.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight590.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass590.20981541
Monoisotopic Mass590.20981541
Topological Polar Surface Area161 Ų
Heavy Atom Count41
Formal Charge0
Complexity902
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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