IH5

{3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}ACETIC ACID

Created:	2003-05-05
Last modified:	2021-03-13

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2 entries where IH5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	12

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Chemical Component Summary
Name	{3,5-DICHLORO-4-[4-HYDROXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}ACETIC ACID
Synonyms	3,5-DICHLORO-4-[(4-HYDROXY-3-ISOPROPYLPHENOXY)PHENYL]ACETIC ACID
Systematic Name (OpenEye OEToolkits)	2-[3,5-bis(chloranyl)-4-(4-oxidanyl-3-propan-2-yl-phenoxy)phenyl]ethanoic acid
Formula	C₁₇ H₁₆ Cl₂ O₄
Molecular Weight	355.213
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cc(cc(Cl)c2Oc1cc(c(O)cc1)C(C)C)CC(=O)O
SMILES	CACTVS	3.370	CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(ccc1O)Oc2c(cc(cc2Cl)CC(=O)O)Cl
Canonical SMILES	CACTVS	3.370	CC(C)c1cc(Oc2c(Cl)cc(CC(O)=O)cc2Cl)ccc1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(ccc1O)Oc2c(cc(cc2Cl)CC(=O)O)Cl
InChI	InChI	1.03	InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
InChIKey	InChI	1.03	OZYQIQVPUZANTM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03176
Name	KB-141
Groups	experimental
Description	An anticholesteremic agent.
Synonyms	3,5-dichloro-4-(4-hydroxy-3-isopropylphenoxy)phenylacetic acid KB-141
Categories	Acids, Carbocyclic Benzene Derivatives Ethers Ligands Phenols
CAS number	219691-94-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Thyroid hormone receptor alpha	MEQKPSKVECGSDPEENSARSPDGKRKRKNGQCSLKTSMSGYIPSYLDKD...	unknown
Thyroid hormone receptor beta	MTPNSMTENGLTAWDKPKHCPDREHDWKLVGMSEACLHRKSHSERRSTLK...	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