LDT

IDD594

Created: 2003-11-16
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count0
Bond Count37
Aromatic Bond Count12
2D diagram of LDT
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Chemical Component Summary

NameIDD594
Synonyms[2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHENOXY]-ACETIC ACID
Systematic Name (OpenEye OEToolkits)2-[2-[(4-bromo-2-fluoro-phenyl)methylcarbamothioyl]-5-fluoro-phenoxy]ethanoic acid
FormulaC16 H12 Br F2 N O3 S
Molecular Weight416.237
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Brc1cc(F)c(cc1)CNC(=S)c2ccc(F)cc2OCC(=O)O
SMILESCACTVS3.341OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F
SMILESOpenEye OEToolkits1.5.0c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br
Canonical SMILESCACTVS3.341 OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br
InChIInChI1.03 InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
InChIKeyInChI1.03 JCZUIWYXULSXSW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB08084 
NameIDD594
Groups experimental
SynonymsIDD594
Categories
  • Acids, Acyclic
  • Aldehyde Reductase, antagonists & inhibitors
  • Amides
  • Fatty Acids
  • Fatty Acids, Volatile

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 CHEMBL395347
PubChem 4369325, 448932
ChEMBL CHEMBL395347