TQ5

5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE

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

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1 entries where TQ5 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	5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE
Systematic Name (OpenEye OEToolkits)	5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine
Formula	C₁₈ H₂₀ N₄ S
Molecular Weight	324.443
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n3c2c(c(Sc1ccc(cc1)C(C)(C)C)ccc2)c(nc3N)N
SMILES	CACTVS	3.341	CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N
Canonical SMILES	CACTVS	3.341	CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N
InChI	InChI	1.03	InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
InChIKey	InChI	1.03	MNYDVPDMLAJJPB-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB01958
Name	5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine
Groups	experimental
Synonyms	5-[4-Tert-Butylphenylsulfanyl]-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