393

(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID

Created: 2006-10-05
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count0
Bond Count39
Aromatic Bond Count12
2D diagram of 393
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Chemical Component Summary

Name(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID
SynonymsIDD393
Systematic Name (OpenEye OEToolkits)2-[5-chloro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]ethanoic acid
FormulaC16 H13 Cl N2 O6
Molecular Weight364.737
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2cccc([N+]([O-])=O)c2
SMILESCACTVS3.341OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl
Canonical SMILESCACTVS3.341 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(c2)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl
InChIInChI1.03 InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
InChIKeyInChI1.03 VABIMMIJVWNHFI-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB07030 
Name(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID
Groups experimental
Synonyms(5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)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
Pharos CHEMBL241577
PubChem 16058630
ChEMBL CHEMBL241577