Details of the Drug

General Information of Drug (ID: DMRE96F)

Drug Name
Benzomate
Synonyms
Benzoxamate; Acarmate; Artaban; Citrazon; Azomate; Benzoximate [BSI:ISO]; UNII-32TAI9ZK5N; 32TAI9ZK5N; NA-53M; NA-53; EINECS 249-439-1; BRN 2783319; BENZOHYDROXAMIC ACID, O-BENZOYL-3-CHLORO-2,6-DIMETHOXY-N-ETHYL-; Benzoic acid, anhydride with 3-chloro-N-ethoxy-2,6-dimethoxybenzimidic acid; AC1L1RMU; 67011-39-6; SCHEMBL9806359; HOERQTQCTISLFR-UHFFFAOYSA-N; LS-35432; C19021; N-(Benzoyloxy)-3-chloro-N-ethyl-2,6-dimethoxybenzamide; Benzoic acid anhydride with 3-chloro-N-ethoxy-2,6-dimethoxybenzenecarboximidic acid (9CI); Benzoic aci
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) 363.8
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H18ClNO5
IUPAC Name
[(Z)-C-(3-chloro-2,6-dimethoxyphenyl)-N-ethoxycarbonimidoyl] benzoate
Canonical SMILES
CCO/N=C(/C1=C(C=CC(=C1OC)Cl)OC)\\OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3/b20-17-
InChIKey
BZMIHNKNQJJVRO-JZJYNLBNSA-N
Cross-matching ID
PubChem CID
6035168
CAS Number
29104-30-1
TTD ID
D0W6GB
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
Steryl-sulfatase (STS) TTHM0R1 STS_HUMAN Inhibitor [1]
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
Steryl-sulfatase (STS) DTT STS 1.80E-38 -0.79 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis, in vitro and in vivo activity of benzophenone-based inhibitors of steroid sulfatase. Bioorg Med Chem. 2004 May 15;12(10):2759-72.