Details of the Drug

General Information of Drug (ID: DMH4TRD)

Drug Name

2-Amino-6-(3-bromo-phenylsulfanyl)-benzonitrile

Synonyms

6-Amino-2-(3-bromophenylthio)benzenecarbonitrile; AC1LAE0T; CHEMBL56465; BDBM1742; SCHEMBL2638192; ZINC20478; CTK7C6433; 2-Amino-6-arylthiobenzonitrile deriv. 1l; 2-amino-6-(3-bromophenyl)sulfanylbenzonitrile; 2-amino-6-(3-bromophenyl)sulfanyl-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)

305.19

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H9BrN2S
IUPAC Name: 2-amino-6-(3-bromophenyl)sulfanylbenzonitrile
Canonical SMILES: C1=CC(=CC(=C1)Br)SC2=CC=CC(=C2C#N)N
InChI: InChI=1S/C13H9BrN2S/c14-9-3-1-4-10(7-9)17-13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
InChIKey: DAHSRCREKZVLOW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 486317
TTD ID: D0C5HP

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.