KN1

4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

Created:	2007-09-24
Last modified:	2011-06-04

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2 entries where KN1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	17

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Chemical Component Summary
Name	4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Systematic Name (OpenEye OEToolkits)	4-[1-prop-2-enyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
Formula	C₁₇ H₁₃ F₃ N₂ O₂
Molecular Weight	334.293
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C\C=C
SMILES	CACTVS	3.341	Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
Canonical SMILES	CACTVS	3.341	Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
InChI	InChI	1.03	InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
InChIKey	InChI	1.03	ZDUDMCQPFKPISO-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08047
Name	4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Groups	experimental
Synonyms	4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Estrogen receptor alpha	MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPA...	unknown
Nuclear receptor coactivator 2	MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELA...	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