Details of the Drug

General Information of Drug (ID: DM1EGP9)

Drug Name

2-Amino-6-(toluene-3-sulfonyl)-benzonitrile

Synonyms

AC1LA8DX; 2-Amino-6-(toluene-3-sulfonyl)-benzonitrile; CHEMBL54600; BDBM1786; CTK7C6573; ZINC5931254; 2-amino-6-(m-tolylsulfonyl)benzonitrile; 2-Amino-6-arylthiobenzonitrile deriv. 3f; 2-amino-6-(3-methylphenyl)sulfonylbenzonitrile; 2-(3-Methylphenylsulfonyl)-6-aminobenzonitrile; 2-amino-6-[(3-methylphenyl)sulfonyl]benzonitrile

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

272.32

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H12N2O2S
IUPAC Name: 2-amino-6-(3-methylphenyl)sulfonylbenzonitrile
Canonical SMILES: CC1=CC(=CC=C1)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI: InChI=1S/C14H12N2O2S/c1-10-4-2-5-11(8-10)19(17,18)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKey: KWHGWXMLBAGGOE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 483447
TTD ID: D0P0CX

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]

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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.