KIN

1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA

Created:	2006-08-10
Last modified:	2011-06-04

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1 entries where KIN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	18

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Chemical Component Summary
Name	1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
Systematic Name (OpenEye OEToolkits)	3-(4-pyridin-4-yloxyphenyl)-1-[3-(trifluoromethyl)phenyl]urea
Formula	C₁₉ H₁₄ F₃ N₃ O₂
Molecular Weight	373.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cccc(c1)NC(=O)Nc3ccc(Oc2ccncc2)cc3
SMILES	CACTVS	3.341	FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F
Canonical SMILES	CACTVS	3.341	FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccncc3)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)
InChIKey	InChI	1.03	DDDLGNOZDKDSEG-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB08043
Name	1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
Groups	experimental
Synonyms	1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein kinase ABL1	MLEICLKLVGCKSKKGLSSSSSCYLEEALQRPVASDFEPQGLSEAARWNS...	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