TPB

4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE

Created:	2001-12-19
Last modified:	2011-06-04

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1 entries where TPB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	18

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Chemical Component Summary
Name	4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE
Systematic Name (OpenEye OEToolkits)	4-[[4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl]amino]benzonitrile
Formula	C₂₀ H₁₉ N₅
Molecular Weight	329.398
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C)C)C
SMILES	CACTVS	3.341	Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C
Canonical SMILES	CACTVS	3.341	Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(cc3)C#N)C
InChI	InChI	1.03	InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKey	InChI	1.03	ILAYIAGXTHKHNT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08639
Name	Dapivirine
Groups	investigational
Description	Dapivirine has been investigated for the prevention of HIV-1 Infections and Topical Penile Exposures.
Synonyms	Dapivirine Dapivirine hydrochloride
Categories	Anti-HIV Agents Anti-Infective Agents Anti-Retroviral Agents Antiviral Agents Genito Urinary System and Sex Hormones Gynecological Antiinfectives and Antiseptics HIV Reverse Transcriptase
ATC-Code	G01AX17
CAS number	244767-67-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Gag-Pol polyprotein	MGARASVLSGGELDRWEKIRLRPGGKKKYKLKHIVWASRELERFAVNPGL...	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