TQ6

5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE

Created:	2001-03-23
Last modified:	2011-06-04

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1 entries where TQ6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	17

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Chemical Component Summary
Name	5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE
Systematic Name (OpenEye OEToolkits)	5-(4-morpholin-4-ylphenyl)sulfanylquinazoline-2,4-diamine
Formula	C₁₈ H₁₉ N₅ O S
Molecular Weight	353.441
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(N)c4c(nc1N)cccc4Sc3ccc(N2CCOCC2)cc3
SMILES	CACTVS	3.341	Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N
Canonical SMILES	CACTVS	3.341	Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)cccc2n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)N)N
InChI	InChI	1.03	InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
InChIKey	InChI	1.03	CZLWCJRHDBTCGQ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB02001
Name	5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine
Groups	experimental
Synonyms	5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dihydrofolate reductase, mitochondrial	MFLLLNCIVAVSQNMGIGKNGDLPRPPLRNEFRYFQRMTTTSSVEGKQNL...	unknown
Dihydrofolate reductase	MSKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRN...	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