Details of the Drug

General Information of Drug (ID: DMACYWZ)

Drug Name

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

Synonyms

6-Amino-2-(3-methoxyphenylthio)benzenecarbonitrile; AC1LAE02; CHEMBL51738; BDBM1733; SCHEMBL8640275; ZINC20465; CTK7A9945; 2-Amino-6-arylthiobenzonitrile deriv. 1c; 2-amino-6-(3-methoxyphenyl)sulfanylbenzonitrile; 2-amino-6-(3-methoxyphenyl)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)

256.32

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H12N2OS
IUPAC Name: 2-amino-6-(3-methoxyphenyl)sulfanylbenzonitrile
Canonical SMILES: COC1=CC(=CC=C1)SC2=CC=CC(=C2C#N)N
InChI: InChI=1S/C14H12N2OS/c1-17-10-4-2-5-11(8-10)18-14-7-3-6-13(16)12(14)9-15/h2-8H,16H2,1H3
InChIKey: SHCOEGYZJNZDIW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 486308
TTD ID: D07IUX

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.