Details of the Drug

General Information of Drug (ID: DM4BQ1W)

Drug Name

2-Amino-6-p-tolylsulfanyl-benzonitrile

Synonyms

Benzonitrile, 2-amino-6-[(4-methylphenyl)thio]-; 168910-27-8; AC1LAE0E; 2-amino-6-(4-methylphenyl)sulfanylbenzonitrile; CHEMBL51912; BDBM1737; CTK0A8438; DTXSID00333143; ZINC5930943; 2-Amino-6-(p-tolylthio)benzonitrile; 2-amino-6-(p-tolylsulfanyl)benzonitrile; 2-Amino-6-arylthiobenzonitrile deriv. 1g; 2-amino-6-[(4-methylphenyl)sulfanyl]benzonitrile

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

240.33

Topological Polar Surface Area (xlogp)

3.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H12N2S
IUPAC Name: 2-amino-6-(4-methylphenyl)sulfanylbenzonitrile
Canonical SMILES: CC1=CC=C(C=C1)SC2=CC=CC(=C2C#N)N
InChI: InChI=1S/C14H12N2S/c1-10-5-7-11(8-6-10)17-14-4-2-3-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKey: NLGYCJNCIXKPHK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 486312
CAS Number: 168910-27-8
TTD ID: D0U3GH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human immunodeficiency virus Reverse transcriptase (HIV RT)	TT84ETX	POL_HV1B1	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2-Amino-6-arylsulfonylbenzonitriles as non-nucleoside reverse transcriptase inhibitors of HIV-1. J Med Chem. 2001 Jun 7;44(12):1866-82.
2	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
3	HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.Nat Struct Mol Biol.2012 Jan 22;19(2):253-9.
4	A peptide inhibitor of HIV-1 reverse transcriptase using alpha,beta-dehydro residues: a structure-based computer model. J Biomol Struct Dyn. 1998 Oct;16(2):347-54.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
6	Quadruple nucleos(t)ide reverse transcriptase inhibitors-only regimen of tenofovir plus zidovudine/lamivudine/abacavir in heavily pre-treated HIV-1 infected patients: salvage therapy or backbone only Curr HIV Res. 2009 May;7(3):320-6.
7	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
8	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.