Details of the Drug

General Information of Drug (ID: DMNXDGQ)

Drug Name
NSC-1771
Synonyms Thiram
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) 240.4
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C6H12N2S4
IUPAC Name
dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate
Canonical SMILES
CN(C)C(=S)SSC(=S)N(C)C
InChI
InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
InChIKey
KUAZQDVKQLNFPE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5455
ChEBI ID
CHEBI:9495
CAS Number
137-26-8
TTD ID
D02UVS
INTEDE ID
DR1585

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Janus kinase 2 (JAK-2) TTRMX3V JAK2_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2E1 (CYP2E1)
Main DME 		DEVDYN7 CP2E1_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
11-beta-hydroxysteroid dehydrogenase type 2 (HSD11B2) OTHF4H9U DHI2_HUMAN Gene/Protein Processing [3]
3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (HSD3B1) OTNAZVKB 3BHS1_HUMAN Gene/Protein Processing [4]
Aldo-keto reductase family 1 member C2 (AKR1C2) OTQ2XMO3 AK1C2_HUMAN Gene/Protein Processing [5]
AMP deaminase 3 (AMPD3) OT5SP1KJ AMPD3_HUMAN Gene/Protein Processing [6]
Annexin A10 (ANXA10) OTA8LWSL ANX10_HUMAN Gene/Protein Processing [7]
Arginase-1 (ARG1) OTHZITAM ARGI1_HUMAN Gene/Protein Processing [7]
C-C chemokine receptor type 2 (CCR2) OTQ7T10J CCR2_HUMAN Gene/Protein Processing [8]
cAMP-responsive element modulator (CREM) OTJIJ5AL CREM_HUMAN Gene/Protein Processing [8]
Cyclic AMP-dependent transcription factor ATF-3 (ATF3) OTC1UOHP ATF3_HUMAN Gene/Protein Processing [9]
Cyclic AMP-responsive element-binding protein 1 (CREB1) OT1MDLA1 CREB1_HUMAN Gene/Protein Processing [10]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cytochrome P450 2E1 (CYP2E1) DME CYP2E1 7.75E-01 -1.76E-01 -6.23E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.
2 Effect of cytochrome P450 inducers on the metabolism and toxicity of thiram in rats. Vet Hum Toxicol. 2002 Dec;44(6):331-3.
3 Inhibition of 11 beta-hydroxysteroid dehydrogenase type 2 by dithiocarbamates. Biochem Biophys Res Commun. 2003 Aug 22;308(2):257-62. doi: 10.1016/s0006-291x(03)01359-7.
4 The analysis of pesticides and fungicides in the inhibition of human and rat placental 3-hydroxysteroid dehydrogenase activity: Mode of inhibition and mechanism. Toxicol Lett. 2023 Apr 15;379:76-86. doi: 10.1016/j.toxlet.2023.03.002. Epub 2023 Mar 24.
5 The intra- and inter-laboratory reproducibility and predictivity of the KeratinoSens assay to predict skin sensitizers in vitro: results of a ring-study in five laboratories. Toxicol In Vitro. 2011 Apr;25(3):733-44.
6 Gene expressions changes in bronchial epithelial cells: markers for respiratory sensitizers and exploration of the NRF2 pathway. Toxicol In Vitro. 2014 Mar;28(2):209-17.
7 RNA-protein correlation of liver toxicity markers in HepaRG cells. EXCLI J. 2020 Jan 17;19:135-153. doi: 10.17179/excli2019-2005. eCollection 2020.
8 THP-1 monocytes but not macrophages as a potential alternative for CD34+ dendritic cells to identify chemical skin sensitizers. Toxicol Appl Pharmacol. 2009 Apr 15;236(2):221-30.
9 Development of a new in vitro skin sensitization assay (Epidermal Sensitization Assay; EpiSensA) using reconstructed human epidermis. Toxicol In Vitro. 2013 Dec;27(8):2213-24. doi: 10.1016/j.tiv.2013.08.007. Epub 2013 Aug 30.
10 Gene markers in dendritic cells unravel pieces of the skin sensitization puzzle. Toxicol Lett. 2010 Jul 1;196(2):95-103. doi: 10.1016/j.toxlet.2010.04.003. Epub 2010 Apr 10.