Details of the Drug

General Information of Drug (ID: DMP7LJH)

Drug Name
Thiocarbamate
Synonyms GNVMUORYQLCPJZ-UHFFFAOYSA-M
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) 76.1
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
CH2NOS-
IUPAC Name
carbamothioate
Canonical SMILES
C(=O)(N)[S-]
InChI
InChI=1S/CH3NOS/c2-1(3)4/h(H3,2,3,4)/p-1
InChIKey
GNVMUORYQLCPJZ-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
21226412
TTD ID
D0F3KP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene monooxygenase (SQLE) TTE14XG ERG1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apoptosis regulator BAX (BAX) OTAW0V4V BAX_HUMAN Gene/Protein Processing [2]
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_HUMAN Gene/Protein Processing [2]
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [2]
Caspase-9 (CASP9) OTD4RFFG CASP9_HUMAN Gene/Protein Processing [2]
Cytochrome P450 2E1 (CYP2E1) OTHQ17JG CP2E1_HUMAN Gene/Protein Processing [3]
Cytochrome P450 3A4 (CYP3A4) OTQGYY83 CP3A4_HUMAN Gene/Protein Processing [4]
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
Squalene monooxygenase (SQLE) DTT SQLE 7.14E-03 0.45 2.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Characterization of squalene epoxidase activity from the dermatophyte Trichophyton rubrum and its inhibition by terbinafine and other antimycotic agents. Antimicrob Agents Chemother. 1996 Feb;40(2):443-7.
2 Antitumor activity of gold(III)-dithiocarbamato derivatives on prostate cancer cells and xenografts. Int J Cancer. 2011 Jan 1;128(1):206-15. doi: 10.1002/ijc.25311.
3 Study on the potential way of hepatic cytotoxicity of N,N-dimethylformamide. J Biochem Mol Toxicol. 2018 Sep;32(9):e22190.
4 Assessment of human pregnane X receptor involvement in pesticide-mediated activation of CYP3A4 gene. Drug Metab Dispos. 2007 May;35(5):728-33.