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1147350-75-1 | Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-2,6,7,7a-tetrahydro-2-oxo-, methyl ester, (αS)-
CAS No: 1147350-75-1 Catalog No: AG000F3W MDL No:MFCD26793853
Product Description
Catalog Number:
AG000F3W
Chemical Name:
Thieno[3,2-c]pyridine-5(4H)-acetic acid, α-(2-chlorophenyl)-2,6,7,7a-tetrahydro-2-oxo-, methyl ester, (αS)-
CAS Number:
1147350-75-1
Molecular Formula:
C16H16ClNO3S
Molecular Weight:
337.8211
MDL Number:
MFCD26793853
IUPAC Name:
methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
InChI:
InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-/m0/s1
InChI Key:
JBSAZVIMJUOBNB-WUJWULDRSA-N
SMILES:
COC(=O)[C@H](c1ccccc1Cl)N1CCC2C(=CC(=O)S2)C1
UNII:
0IX303KU54
Properties
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
337.054g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
337.818g/mol
Monoisotopic Mass:
337.054g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Glutaredoxin is involved in the formation of the pharmacologically active metabolite of clopidogrel from its GSH conjugate. | Drug metabolism and disposition: the biological fate of chemicals 20120901 |
| Formation of the thiol conjugates and active metabolite of clopidogrel by human liver microsomes. | Molecular pharmacology 20120801 |
| Overcoming clopidogrel resistance: discovery of vicagrel as a highly potent and orally bioavailable antiplatelet agent. | Journal of medicinal chemistry 20120412 |
| Cytochromes P450 catalyze both steps of the major pathway of clopidogrel bioactivation, whereas paraoxonase catalyzes the formation of a minor thiol metabolite isomer. | Chemical research in toxicology 20120220 |
| Dissecting the activation of thienopyridines by cytochromes P450 using a pharmacodynamic assay in vitro. | The Journal of pharmacology and experimental therapeutics 20111101 |
| Identification of the human cytochrome P450 enzymes involved in the two oxidative steps in the bioactivation of clopidogrel to its pharmacologically active metabolite. | Drug metabolism and disposition: the biological fate of chemicals 20100101 |
| Cytochrome P-450 polymorphisms and response to clopidogrel. | The New England journal of medicine 20090521 |
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