MSQ

4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE

Created:	1999-12-07
Last modified:	2011-06-04

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1 entries where MSQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	17

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Chemical Component Summary
Name	4-[3-METHYLSULFANYLANILINO]-6,7-DIMETHOXYQUINAZOLINE
Systematic Name (OpenEye OEToolkits)	6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine
Formula	C₁₇ H₁₇ N₃ O₂ S
Molecular Weight	327.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(cc(OC)c(OC)c1)c(nc2)Nc3cccc(SC)c3
SMILES	CACTVS	3.341	COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC
SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)SC
Canonical SMILES	CACTVS	3.341	COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)SC
InChI	InChI	1.03	InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)
InChIKey	InChI	1.03	FUSDVOSGGMBSMK-UHFFFAOYSA-N

Drug Info: DrugBank

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

DrugBank ID	DB02984
Name	4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline
Groups	experimental
Synonyms	4-[3-Methylsulfanylanilino]-6,7-Dimethoxyquinazoline

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
Mitogen-activated protein kinase 14	MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRV...	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