Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1928)
Drug Name
NSC-6292
Synonyms
Chlorodinitrobenzene; Dinitrochlorobenzene; Benzene, 1-chloro-2,4-dinitro-; Dinitrochlorobenzene (VAN); Dinitrochlorobenzol; 1,3-Dinitro-4-chlorobenzene; 1-Chloor-2,4-dinitrobenzeen; 1-Chlor-2,4-dinitrobenzene; 1-Chloro-2,4-dinitrobenzol; 1-Cloro-2,4-dinitrobenzene; 1-chloro-2,4-dinitrobenzene; 2,4-Dinitro-1-chlorobenzene; 2,4-Dinitrochlorobenzene; 2,4-Dinitrophenyl chloride; 4-Chloro-1,3-dinitrobenzene; 6-Chloro-1,3-dinitrobenzene; 97-00-7; CDNB; Caswell No. 389C; ClDNB; DNCB; DNPCl; UNII-GE3IBT7BMN
Indication Anogenital warts [ICD11: 1A95] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 202.55 Topological Polar Surface Area 91.6
Heavy Atom Count 13 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
6
PubChem SID
1917 ; 72281 ; 598708 ; 3136115 ; 5254507 ; 7675940 ; 8150407 ; 10538855 ; 12075450 ; 15220052 ; 17395397 ; 22389130 ; 24848362 ; 24854237 ; 26757478 ; 36535158 ; 48413412 ; 48417000 ; 49856122 ; 50183835 ; 51073324 ; 53787752 ; 57260144 ; 57264331 ; 57319883 ; 58023885 ; 85084731 ; 85084732 ; 85172477 ; 85240164 ; 87565336 ; 88800368 ; 93166146 ; 103110650 ; 103249990 ; 104293572 ; 104667369 ; 117377587 ; 117558395 ; 118053788 ; 124800650 ; 124892793 ; 124892794 ; 125324001 ; 125360418 ; 126653061 ; 126678588 ; 128846853 ; 129547292 ; 131053624
ChEBI ID
CHEBI:34718
CAS Number
97-00-7
TTD Drug ID
D0QG8F
Formula
C6H3ClN2O4
Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKey
VYZAHLCBVHPDDF-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
2-amino-5-[[1-(carboxymethylamino)-3-(1-chloro-2,4-dinitrocyclohexa-2,5-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid DM002770
154699513
Unclear 1 [4]
S-(2,4-dinitrophenyl)glutathione DM002771
97535
Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR001799 NSC-6292 2-amino-5-[[1-(carboxymethylamino)-3-(1-chloro-2,4-dinitrocyclohexa-2,5-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Unclear Unclear [4]
MR001800 NSC-6292 S-(2,4-dinitrophenyl)glutathione Unclear Unclear [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Lipocalin-type prostaglandin-D synthase (PTGDS) DME0572 Homo sapiens
PTGDS_HUMAN
5.3.99.2
[2]
Prostaglandin E synthase 2 (PTGES2) DME0589 Homo sapiens
PGES2_HUMAN
5.3.99.3
[3]
References
1 ClinicalTrials.gov (NCT00000870) A Phase II Study of Intermittent Recombinant Human Interleukin-2 (rhIL-2) by Intravenous or Subcutaneous Administration in Subjects With HIV Infection on Highly Active Antiretroviral Therapy (HAART) Compared to HAART Alone.
2 Glutathione transferases immobilized on nanoporous alumina: flow system kinetics, screening, and stability. Anal Biochem. 2014 Feb 1;446:59-63.
3 Human microsomal prostaglandin E synthase-1: purification, functional characterization, and projection structure determination. J Biol Chem. 2003 Jun 20;278(25):22199-209.
4 Creative Commons:1-Chloro-2,4-dinitrobenzene

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