Details of the Drug

General Information of Drug (ID: DMDTVYC)

Drug Name
DNCB
Synonyms 1-Chloro-2,4-dinitrobenzene
Indication
Disease Entry ICD 11 Status REF
Immune System disease 4A01-4B41 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 202.55
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H3ClN2O4
IUPAC Name
1-chloro-2,4-dinitrobenzene
Canonical SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKey
VYZAHLCBVHPDDF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6
ChEBI ID
CHEMBL292687
CAS Number
97-00-7
UNII
GE3IBT7BMN
DrugBank ID
DB11831
TTD ID
D0QG8F
INTEDE ID
DR1928
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Lipocalin-type prostaglandin-D synthase (PTGDS) DER3H9C PTGDS_HUMAN Substrate [2]
Prostaglandin E synthase 2 (PTGES2) DE3OALH PGES2_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
26S proteasome non-ATPase regulatory subunit 11 (PSMD11) OT8KO67V PSD11_HUMAN Protein Interaction/Cellular Processes [4]
26S proteasome non-ATPase regulatory subunit 5 (PSMD5) OTYLM6S2 PSMD5_HUMAN Protein Interaction/Cellular Processes [4]
26S proteasome non-ATPase regulatory subunit 6 (PSMD6) OTX59EGK PSMD6_HUMAN Protein Interaction/Cellular Processes [4]
26S proteasome regulatory subunit 8 (PSMC5) OTJOORMR PRS8_HUMAN Protein Interaction/Cellular Processes [4]
3',5'-cyclic-AMP phosphodiesterase 4B (PDE4B) OTOA8WU2 PDE4B_HUMAN Gene/Protein Processing [5]
3',5'-cyclic-AMP phosphodiesterase 4D (PDE4D) OT1RWFV0 PDE4D_HUMAN Gene/Protein Processing [5]
5'-nucleotidase domain-containing protein 1 (NT5DC1) OTNI9MFH NT5D1_HUMAN Protein Interaction/Cellular Processes [4]
6-phosphogluconate dehydrogenase, decarboxylating (PGD) OTVG296F 6PGD_HUMAN Gene/Protein Processing [6]
60 kDa heat shock protein, mitochondrial (HSPD1) OTTO1Y11 CH60_HUMAN Protein Interaction/Cellular Processes [4]
A-kinase anchor protein 13 (AKAP13) OTOZAR14 AKP13_HUMAN Protein Interaction/Cellular Processes [4]
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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. U.S. National Institutes of Health.
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 Proteomic analysis of the cellular response to a potent sensitiser unveils the dynamics of haptenation in living cells. Toxicology. 2020 Dec 1;445:152603. doi: 10.1016/j.tox.2020.152603. Epub 2020 Sep 28.
5 Microarray analyses in dendritic cells reveal potential biomarkers for chemical-induced skin sensitization. Mol Immunol. 2007 May;44(12):3222-33.
6 Keratinocyte gene expression profiles discriminate sensitizing and irritating compounds. Toxicol Sci. 2010 Sep;117(1):81-9.