TQD

(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

Created:	2004-01-19
Last modified:	2011-06-04

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2 entries where TQD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	58
Aromatic Bond Count	6

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Chemical Component Summary
Name	(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
Systematic Name (OpenEye OEToolkits)	(2R)-6-[[methyl-(3,4,5-trimethoxyphenyl)amino]methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
Formula	C₁₉ H₂₉ N₅ O₃
Molecular Weight	375.465
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	COc1cc(cc(OC)c1OC)N(C)C[CH]2CCC3=C(C2)C(=N[CH](N)N3)N
SMILES	OpenEye OEToolkits	1.6.1	CN(CC1CCC2=C(C1)C(=NC(N2)N)N)c3cc(c(c(c3)OC)OC)OC
Canonical SMILES	CACTVS	3.352	COc1cc(cc(OC)c1OC)N(C)C[C@H]2CCC3=C(C2)C(=N[C@H](N)N3)N
Canonical SMILES	OpenEye OEToolkits	1.6.1	CN(CC1CCC2=C(C1)C(=N[C@@H](N2)N)N)c3cc(c(c(c3)OC)OC)OC
InChI	InChI	1.03	InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
InChIKey	InChI	1.03	JJWPLCQODKLEHY-JEOXALJRSA-N

Drug Info: DrugBank

DrugBank ID	DB08642
Name	(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
Groups	experimental
Synonyms	(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

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