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Vorapaxar (MK-5348)

CAT: 1568-C13168-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:1568-C13168-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
618385-01-6
Synonyms
SCH 530348
SKU
C13168-5mg
Target
PAR
Applications
GPCR & G Protein
Smiles
CCOC (=O) NC1CCC2C (C1) CC3C (C2C=CC4=NC=C (C=C4) C5=CC (=CC=C5) F) C (OC3=O) C
Molecular Formula
C29H33FN2O4
Additionnal Information
Vorapaxar (SCH 530348, MK-5348) is a potent and orally active thrombin receptor (PAR-1) antagonist with Ki of 8.1 nM.
Storage Conditions
2 years -80 in solvent

Chemical Information

Vorapaxar

Vorapaxar is a carbamate ester that is the ethyl ester of [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethynyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamic acid. A protease-activated receptor-1 antagonist used (as its sulfate salt) 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 is a carbamate ester, a lactone, a member of pyridines, an organofluorine compound and a naphthofuran. It is a conjugate base of a vorapaxar(1+).

CAS Number618385-01-6
PubChem CID10077130
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
Molecular FormulaC29H33FN2O4
Molecular Weight492.6
XLogP5.3
Topological Polar Surface Area77.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity821
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
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
InChIKey
ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Chemical Structure
2D Structure
2D structure of Vorapaxar
CAS: 618385-01-6
CID: 10077130
Formula: C29H33FN2O4
MW: 492.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.6
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass492.24243570
Monoisotopic Mass492.24243570
Topological Polar Surface Area77.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity821
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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