Details of the Drug

General Information of Drug (ID: DMJXWH0)

Drug Name

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

Synonyms

CHEMBL53893; 6-Amino-2-[(3-methylphenyl)sulfinyl]benzenecarbonitrile; AC1LAE28; BDBM1760; CTK7C6588; 2-amino-6-(m-tolylsulfinyl)benzonitrile; 2-Amino-6-arylthiobenzonitrile deriv. 2e; 2-amino-6-(3-methylphenyl)sulfinylbenzonitrile

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)

256.32

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: C14H12N2OS
IUPAC Name: 2-amino-6-(3-methylphenyl)sulfinylbenzonitrile
Canonical SMILES: CC1=CC(=CC=C1)S(=O)C2=CC=CC(=C2C#N)N
InChI: InChI=1S/C14H12N2OS/c1-10-4-2-5-11(8-10)18(17)14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKey: VIFDNSNSPURBMX-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 486334
TTD ID: D0A8BJ

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.