Details of the Drug

General Information of Drug (ID: DM781L6)

Drug Name

1-Benzenesulfonyl-2-nitro-benzene

Synonyms

31515-43-2; 2-Nitrophenyl phenyl sulfone; 1-Nitro-2-(phenylsulfonyl)benzene; 2-Nitrodiphenyl Sulfone; 2-Nitro diphenyl sulfone; Benzene, 1-nitro-2-(phenylsulfonyl)-; 2'-Nitrophenylphenylsulfone; 1-(benzenesulfonyl)-2-nitrobenzene; 1-Nitro-2-(phenylsulphonyl)benzene; 2NO2Ph-SO2-Ph; NSC-624231; NSC624231; NSC 624231; 144113-81-5; W-106894; SMR000554655; o-Nitrophenyl phenyl sulfone; Sulfone, o-nitrophenyl phenyl; EINECS 250-672-6; 2-Nitrodiphenylsulfone; PubChem10856; 2-nitrophenylphenylsulfone; ACMC-209hn5; AC1L22CT; MLS001074875

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)

263.27

Topological Polar Surface Area (xlogp)

2.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H9NO4S
IUPAC Name: 1-(benzenesulfonyl)-2-nitrobenzene
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1S/C12H9NO4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H
InChIKey: GKNMUCPEXSCGKC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 64984
CAS Number: 31515-43-2
TTD ID: D0KF0N

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.
2	Antiviral drugs in current clinical use. J Clin Virol. 2004 Jun;30(2):115-33.
3	HIV-1 reverse transcriptase complex with DNA and nevirapine reveals non-nucleoside inhibition mechanism.Nat Struct Mol Biol.2012 Jan 22;19(2):253-9.
4	A peptide inhibitor of HIV-1 reverse transcriptase using alpha,beta-dehydro residues: a structure-based computer model. J Biomol Struct Dyn. 1998 Oct;16(2):347-54.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
6	Quadruple nucleos(t)ide reverse transcriptase inhibitors-only regimen of tenofovir plus zidovudine/lamivudine/abacavir in heavily pre-treated HIV-1 infected patients: salvage therapy or backbone only Curr HIV Res. 2009 May;7(3):320-6.
7	Emerging antiviral drugs. Expert Opin Emerg Drugs. 2008 Sep;13(3):393-416.
8	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.