388

(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID

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

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6 entries where 388 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

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Chemical Component Summary
Name	(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID
Synonyms	IDD388
Systematic Name (OpenEye OEToolkits)	2-[2-[(4-bromo-2-fluoro-phenyl)methylcarbamoyl]-5-chloro-phenoxy]ethanoic acid
Formula	C₁₆ H₁₂ Br Cl F N O₄
Molecular Weight	416.626
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cc(F)c(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
SMILES	CACTVS	3.341	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br
Canonical SMILES	CACTVS	3.341	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br
InChI	InChI	1.03	InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
InChIKey	InChI	1.03	ZLIGBZRXAQNUFO-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07028
Name	(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID
Groups	experimental
Synonyms	(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aldose reductase	MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQ...	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