CC3

N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE

Created:	2006-10-27
Last modified:	2011-06-04

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1 entries where CC3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	18

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Chemical Component Summary
Name	N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	N-[3-[[4-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide
Formula	C₂₁ H₁₈ F₃ N₅ O
Molecular Weight	413.396
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc4cc(NC(=O)C3CC3)ccc4
SMILES	CACTVS	3.341	FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C4CC4)C(F)(F)F
Canonical SMILES	CACTVS	3.341	FC(F)(F)c1cccc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C4CC4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChIKey	InChI	1.03	RDTDWGQDFJPTPD-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	DB07545
Name	N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
Groups	experimental
Synonyms	N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE

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
Aurora kinase C	MSSPRAVVQLGKAQPAGEELATANQTAQQPSSPAMRRLTVDDFEIGRPLG...	unknown	inhibitor
Aurora kinase A	MDRSKENCISGPVKATAPVGGPKRVLVTQQFPCQNPLPVNSGQAQRVLCP...	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