IHH

[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

Created:	2008-12-02
Last modified:	2011-06-04

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2 entries where IHH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	22

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Chemical Component Summary
Name	[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
Systematic Name (OpenEye OEToolkits)	2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]phenyl]ethanenitrile
Formula	C₂₂ H₁₉ N₇
Molecular Weight	381.433
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CCc1ccc(cc1)Nc3nc2c(cccc2)c(n3)Nc4nnc(c4)C5CC5
SMILES	CACTVS	3.341	N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5
Canonical SMILES	CACTVS	3.341	N#CCc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)CC#N)Nc4cc([nH]n4)C5CC5
InChI	InChI	1.03	InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)
InChIKey	InChI	1.03	NVMCVWOODOWOLT-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	DB07966
Name	[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile
Groups	experimental
Synonyms	[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile

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
Proto-oncogene tyrosine-protein kinase Src	MGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGP...	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