Details of the Drug

General Information of Drug (ID: DMMBGK0)

Drug Name

2-Amino-6-phenylsulfanyl-benzonitrile

Synonyms

Benzonitrile, 2-amino-6-(phenylthio)-; 123241-49-6; 2-amino-6-phenylsulfanylbenzonitrile; 2-Amino-6-phenylsulfanyl-benzonitrile; AC1LADY2; ACMC-20b9p7; CHEMBL52068; SCHEMBL1772509; BDBM1731; CTK0C2943; DTXSID80333141; MPKFSGFZCBOCIQ-UHFFFAOYSA-N; ZINC5939158; 2-Amino-6-(phenylthio)benzonitrile; 6-Amino-2-phenylthiobenzenecarbonitrile; 2-amino-6-(phenylsulfanyl)benzonitrile; 2-Amino-6-arylthiobenzonitrile deriv. 1a

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)

226.3

Topological Polar Surface Area (xlogp)

3.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H10N2S
IUPAC Name: 2-amino-6-phenylsulfanylbenzonitrile
Canonical SMILES: C1=CC=C(C=C1)SC2=CC=CC(=C2C#N)N
InChI: InChI=1S/C13H10N2S/c14-9-11-12(15)7-4-8-13(11)16-10-5-2-1-3-6-10/h1-8H,15H2
InChIKey: MPKFSGFZCBOCIQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 486276
CAS Number: 123241-49-6
TTD ID: D07HEZ

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.