NNN

(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

Created:	2008-07-09
Last modified:	2011-06-04

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1 entries where NNN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	16

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Chemical Component Summary
Name	(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
Systematic Name (OpenEye OEToolkits)	(2R)-2-[[4-(phenylmethylamino)-8-propan-2-yl-pyrazolo[1,5-e][1,3,5]triazin-2-yl]amino]butan-1-ol
Formula	C₁₉ H₂₆ N₆ O
Molecular Weight	354.449
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(cnn1c(nc2NC(CC)CO)NCc3ccccc3)C(C)C
SMILES	CACTVS	3.341	CC[CH](CO)Nc1nc(NCc2ccccc2)n3ncc(C(C)C)c3n1
SMILES	OpenEye OEToolkits	1.5.0	CCC(CO)Nc1nc2c(cnn2c(n1)NCc3ccccc3)C(C)C
Canonical SMILES	CACTVS	3.341	CC[C@H](CO)Nc1nc(NCc2ccccc2)n3ncc(C(C)C)c3n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](CO)Nc1nc2c(cnn2c(n1)NCc3ccccc3)C(C)C
InChI	InChI	1.03	InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChIKey	InChI	1.03	SQUNOCMDMIQIQK-OAHLLOKOSA-N

Drug Info: DrugBank

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

DrugBank ID	DB08285
Name	(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
Groups	experimental
Synonyms	(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

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
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	unknown
Cyclin-A2	MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAAL...	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