679

2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID

Created: 2003-08-06
Last modified:  2021-03-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count0
Bond Count37
Aromatic Bond Count12
2D diagram of 679
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID
SynonymsI-5
Systematic Name (OpenEye OEToolkits)2-chloro-5-[[4-(3-chlorophenyl)-2,5-dioxo-pyrrol-3-yl]amino]benzoic acid
FormulaC17 H10 Cl2 N2 O4
Molecular Weight377.178
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C2C(Nc1ccc(Cl)c(C(=O)O)c1)=C(C(=O)N2)c3cccc(Cl)c3
SMILESCACTVS3.341OC(=O)c1cc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)C(=O)O)Cl
Canonical SMILESCACTVS3.341 OC(=O)c1cc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)C(=O)O)Cl
InChIInChI1.03 InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
InChIKeyInChI1.03 ONVZFCHLOZUXRP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB01793 
NameSB-409513
Groups experimental
Synonyms
  • SB-409513
  • I-5

Drug Targets

NameTarget SequencePharmacological ActionActions
Glycogen synthase kinase-3 betaMSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDR...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 448008
ChEMBL CHEMBL156987