Details of the Drug

General Information of Drug (ID: DM6R98Y)

Drug Name

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

Synonyms

CHEMBL55998; 6-Amino-2-[(3-bromophenyl)sulfinyl]benzenecarbonitrile; AC1LAE2H; BDBM1763; CTK7C6587; 2-Amino-6-arylthiobenzonitrile deriv. 2h; 2-amino-6-(3-bromophenyl)sulfinylbenzonitrile; 2-amino-6-(3-bromophenyl)sulfinyl-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)

321.19

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H9BrN2OS
IUPAC Name: 2-amino-6-(3-bromophenyl)sulfinylbenzonitrile
Canonical SMILES: C1=CC(=CC(=C1)Br)S(=O)C2=CC=CC(=C2C#N)N
InChI: InChI=1S/C13H9BrN2OS/c14-9-3-1-4-10(7-9)18(17)13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
InChIKey: JNNOSSLVLGASPM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 486337
TTD ID: D06DTQ

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.