KS5

1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created: 2008-09-26
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count0
Bond Count42
Aromatic Bond Count22
2D diagram of KS5
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Chemical Component Summary

Name1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)1-propan-2-yl-3-quinolin-6-yl-pyrazolo[4,5-e]pyrimidin-4-amine
FormulaC17 H16 N6
Molecular Weight304.349
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04n1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N
SMILESCACTVS3.341CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14
SMILESOpenEye OEToolkits1.5.0CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)N
Canonical SMILESCACTVS3.341 CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)N
InChIInChI1.03 InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
InChIKeyInChI1.03 GEZALMMCQYDFML-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB08054 
Name1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Groups experimental
Synonyms1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Drug Targets

NameTarget SequencePharmacological ActionActions
Proto-oncogene tyrosine-protein kinase SrcMGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGP...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

Related Resource References

Resource NameReference
Pharos CHEMBL1233882
PubChem 24905152
ChEMBL CHEMBL1233882