Details of the Drug

General Information of Drug (ID: DM43QHV)

Drug Name
N-(3,5-dimethoxyphenyl)-4-methyl-2-nitrobenzamide
Synonyms CHEMBL558660; N-(3,5-dimethoxyphenyl)-4-methyl-2-nitrobenzamide
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) 316.31
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H16N2O5
IUPAC Name
N-(3,5-dimethoxyphenyl)-4-methyl-2-nitrobenzamide
Canonical SMILES
CC1=CC(=C(C=C1)C(=O)NC2=CC(=CC(=C2)OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O5/c1-10-4-5-14(15(6-10)18(20)21)16(19)17-11-7-12(22-2)9-13(8-11)23-3/h4-9H,1-3H3,(H,17,19)
InChIKey
GFSKVJZKSAGFJY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
45272830
ChEBI ID
CHEMBL558660
TTD ID
D09LQF
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Fatty acid synthetase I (Bact inhA) TTVTX4N INHA_MYCTU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of potential new InhA direct inhibitors based on pharmacophore and 3D-QSAR analysis followed by in silico screening. Eur J Med Chem. 2009 Sep;44(9):3718-30.