Details of the Drug

General Information of Drug (ID: DMP6VOK)

Drug Name

1-nitro-2-(2-nitrophenylsulfonyl)benzene

Synonyms

Bis(2-nitrophenyl)sulfone; NSC633001; 14665-52-2; Benzene, 1,1'-sulfonylbis[2-nitro-; NSC-633001; 1-nitro-2-[(2-nitrophenyl)sulfonyl]benzene; Bis(2NO2Ph)SO2; AC1Q6URW; AC1L7QPG; NCIMech_000590; MLS001196654; SCHEMBL2039879; BDBM1780; CHEMBL415959; CTK0E9275; DTXSID40327122; MolPort-006-834-474; Benzene,1'-sulfonylbis(2-nitro-; HMS2872L23; ZINC1622822; CCG-35737; AKOS001662347; MCULE-4947941526; 1-nitro-2-(2-nitrophenyl)sulfonylbenzene; 2-Amino-6-arylthiobenzonitrile deriv. 4b; SMR000556031; NCI60_010909

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)

308.27

Topological Polar Surface Area (xlogp)

2.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C12H8N2O6S
IUPAC Name: 1-nitro-2-(2-nitrophenyl)sulfonylbenzene
Canonical SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI: InChI=1S/C12H8N2O6S/c15-13(16)9-5-1-3-7-11(9)21(19,20)12-8-4-2-6-10(12)14(17)18/h1-8H
InChIKey: IHZVFZOUXUNSPQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 365388
CAS Number: 14665-52-2
TTD ID: D0N8KZ

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.
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.