P49

1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

Created:	2009-05-14
Last modified:	2011-06-04

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1 entries where P49 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	18

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Chemical Component Summary
Name	1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	1-methyl-8-phenylazanyl-4,5-dihydropyrimido[5,4-g]indazole-3-carboxylic acid
Formula	C₁₇ H₁₅ N₅ O₂
Molecular Weight	321.333
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c2nn(c3c1nc(ncc1CCc23)Nc4ccccc4)C
SMILES	CACTVS	3.352	Cn1nc(C(O)=O)c2CCc3cnc(Nc4ccccc4)nc3c12
SMILES	OpenEye OEToolkits	1.6.1	Cn1c-2c(c(n1)C(=O)O)CCc3c2nc(nc3)Nc4ccccc4
Canonical SMILES	CACTVS	3.352	Cn1nc(C(O)=O)c2CCc3cnc(Nc4ccccc4)nc3c12
Canonical SMILES	OpenEye OEToolkits	1.6.1	Cn1c-2c(c(n1)C(=O)O)CCc3c2nc(nc3)Nc4ccccc4
InChI	InChI	1.03	InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)
InChIKey	InChI	1.03	ZOBRPBVIEUWYJR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08355
Name	1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
Groups	experimental
Synonyms	1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-A2	MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAAL...	unknown
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	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