47D

{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID

Created: 2007-04-16
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count0
Bond Count35
Aromatic Bond Count6
2D diagram of 47D
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Chemical Component Summary

Name{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
Systematic Name (OpenEye OEToolkits)2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-pyrimidin-1-yl]ethanoic acid
FormulaC14 H10 Cl N3 O4 S
Molecular Weight351.765
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1C=CN(C(=O)N1Cc2nc3cc(Cl)ccc3s2)CC(=O)O
SMILESCACTVS3.341OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O
SMILESOpenEye OEToolkits1.5.0c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O
Canonical SMILESCACTVS3.341 OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O
InChIInChI1.03 InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
InChIKeyInChI1.03 RQWICELTTDJODO-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB07093 
Name{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID
Groups experimental
Synonyms{3-[(5-CHLORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL}ACETIC ACID

Drug Targets

NameTarget SequencePharmacological ActionActions
Aldose reductaseMASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQ...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 10450624
ChEMBL CHEMBL159820