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Details

Stereochemistry ACHIRAL
Molecular Formula C16H18ClNO4S
Molecular Weight 355.836
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 3-(CARBOXYMETHYLENE)-.ALPHA.-(2-CHLOROPHENYL)-4-MERCAPTO-1-PIPERIDINEACETIC ACID .ALPHA.-METHYL ESTER, (.ALPHA.S,3Z,4R)-

SMILES

COC(=O)[C@@H](N1CC[C@@H](S)\C(C1)=C/C(O)=O)C2=CC=CC=C2Cl

InChI

InChIKey=CWUDNVCEAAXNQA-VLODSAPTSA-N
InChI=1S/C16H18ClNO4S/c1-22-16(21)15(11-4-2-3-5-12(11)17)18-7-6-13(23)10(9-18)8-14(19)20/h2-5,8,13,15,23H,6-7,9H2,1H3,(H,19,20)/b10-8-/t13-,15+/m1/s1

HIDE SMILES / InChI

Molecular Formula C16H18ClNO4S
Molecular Weight 355.836
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 14:34:18 UTC 2023
Edited
by admin
on Thu Jul 06 14:34:18 UTC 2023
Record UNII
4T2K9E4TEH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-(CARBOXYMETHYLENE)-.ALPHA.-(2-CHLOROPHENYL)-4-MERCAPTO-1-PIPERIDINEACETIC ACID .ALPHA.-METHYL ESTER, (.ALPHA.S,3Z,4R)-
Common Name English
1-PIPERIDINEACETIC ACID, 3-(CARBOXYMETHYLENE)-.ALPHA.-(2-CHLOROPHENYL)-4-MERCAPTO-, 1-METHYL ESTER, (.ALPHA.S,3Z,4R)-
Systematic Name English
1-Methyl (αS,3Z,4R)-3-(carboxymethylene)-α-(2-chlorophenyl)-4-mercapto-1-piperidineacetate
Systematic Name English
CLOPIDOGREL THIOL METABOLITE H4
Common Name English
1-PIPERIDINEACETIC ACID, 3-(CARBOXYMETHYLENE)-.ALPHA.-(2-CHLOROPHENYL)-4-MERCAPTO-, .ALPHA.-METHYL ESTER, (.ALPHA.S,3Z,4R)-
Systematic Name English
(Z)-2-((R)-1-((S)-1-(2-CHLOROPHENYL)-2-METHOXY-2-OXOETHYL)-4-MERCAPTOPIPERIDIN-3-YLIDENE)ACETIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
4T2K9E4TEH
Created by admin on Thu Jul 06 14:34:18 UTC 2023 , Edited by admin on Thu Jul 06 14:34:18 UTC 2023
PRIMARY
CAS
1148015-30-8
Created by admin on Thu Jul 06 14:34:18 UTC 2023 , Edited by admin on Thu Jul 06 14:34:18 UTC 2023
ALTERNATIVE
CAS
1147350-77-3
Created by admin on Thu Jul 06 14:34:18 UTC 2023 , Edited by admin on Thu Jul 06 14:34:18 UTC 2023
ALTERNATIVE
PUBCHEM
71712269
Created by admin on Thu Jul 06 14:34:18 UTC 2023 , Edited by admin on Thu Jul 06 14:34:18 UTC 2023
PRIMARY
CAS
317322-48-8
Created by admin on Thu Jul 06 14:34:18 UTC 2023 , Edited by admin on Thu Jul 06 14:34:18 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IN-VITRO
IC50
Related Record Type Details
PRODRUG -> METABOLITE ACTIVE
Cmax: 11.0 ng/mL (%CV: 49.9); Tmax: 0.75 h (0.5 h (min.), 2.0 h (max)); AUC(TAU): 11.5 ng*h/mL (%CV: 45.2); T-half: 0.97 h (SD: 0.798)
ASSAY (HPLC)
PLASMA
PRODRUG -> METABOLITE ACTIVE
PRODRUG -> METABOLITE ACTIVE
IN-VITRO
Scientific Literature
PRODRUG -> METABOLITE ACTIVE
IN-VIVO
PLASMA