Details of the Drug

General Information of Drug (ID: DMQTEDP)

Drug Name
ETHIOFENCARB
Synonyms
Ethiofencarb; 29973-13-5; CRONETON; Arylmate; Kronetone; Croneton 500; Ethiophencarbe; Ethiofencarb [BSI:ISO]; alpha-Ethylthio-o-tolyl methylcarbamate; Hox 1901; 2-((Ethylthio)methyl)phenol methylcarbamate; 2-((Ethylthio)methyl)phenyl methylcarbamate; BAY-HOX-1901; Caswell No. 263AA; CHOX 1901; alpha-(Ethylthio)-o-tolyl methylcarbamate; UNII-FY0YB813XV; Ethiophencarbe [ISO-French]; 2-Ethylthiomethylphenyl N-methylcarbamate; HSDB 7140; (2-Ethylthiomethyl-phenyl)-N-methylcarbamate; EINECS 249-981-9
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) 225.31
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H15NO2S
IUPAC Name
[2-(ethylsulfanylmethyl)phenyl] N-methylcarbamate
Canonical SMILES
CCSCC1=CC=CC=C1OC(=O)NC
InChI
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)
InChIKey
HEZNVIYQEUHLNI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
34766
ChEBI ID
CHEMBL38483
CAS Number
29973-13-5
TTD ID
D02XQX
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hormone sensitive lipase (LIPE) TTLUQ8E LIPS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Combining ligand-based pharmacophore modeling, quantitative structure-activity relationship analysis and in silico screening for the discovery of n... J Med Chem. 2008 Oct 23;51(20):6478-94.