MXA

6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE

Created:	1999-07-08
Last modified:	2011-06-04

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2 entries where MXA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	17

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Chemical Component Summary
Name	6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
Systematic Name (OpenEye OEToolkits)	6-[(2,5-dimethoxyphenyl)methyl]-5-methyl-pyrido[3,2-e]pyrimidine-2,4-diamine
Formula	C₁₇ H₁₉ N₅ O₂
Molecular Weight	325.365
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1cc(c(c2c1nc(nc2N)N)C)Cc3cc(OC)ccc3OC
SMILES	CACTVS	3.341	COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC
Canonical SMILES	CACTVS	3.341	COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC
InChI	InChI	1.03	InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
InChIKey	InChI	1.03	VJXSSYDSOJBUAV-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB03695
Name	Piritrexim
Groups	investigational
Description	Piritrexim has been used in trials studying the treatment of Bladder Cancer, Urethral Cancer, and Transitional Cell Cancer of the Renal Pelvis and Ureter.
Synonyms	Piritrexim Piritrexim isethionate
Categories	Antineoplastic Agents Enzyme Inhibitors Folic Acid Antagonists
CAS number	72732-56-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dihydrofolate reductase	MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNL...	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