ABJ

3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL

Created:	2008-09-25
Last modified:	2011-06-04

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2 entries where ABJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	17

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Chemical Component Summary
Name	3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL
Systematic Name (OpenEye OEToolkits)	3-(4-amino-1-propan-2-yl-pyrazolo[4,5-e]pyrimidin-3-yl)phenol
Formula	C₁₄ H₁₅ N₅ O
Molecular Weight	269.302
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(c2c(nc1)n(nc2c3cccc(O)c3)C(C)C)N
SMILES	CACTVS	3.341	CC(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
SMILES	OpenEye OEToolkits	1.5.0	CC(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N
Canonical SMILES	CACTVS	3.341	CC(C)n1nc(c2cccc(O)c2)c3c(N)ncnc13
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)n1c2c(c(n1)c3cccc(c3)O)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
InChIKey	InChI	1.03	MWYBBCLGEHZSCP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07335
Name	3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL
Groups	experimental
Synonyms	3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	MELENYKQPVVLREDNCRRRRRMKPRSAAASLSSMELIPIEFVLPTSQRK...	unknown
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