Details of the Drug

General Information of Drug (ID: DM5COQ9)

Drug Name
N-(2,4-dichlorophenyl)-2-nitrobenzamide
Synonyms
N-(2,4-dichlorophenyl)-2-nitrobenzamide; CHEMBL558336; AC1LEZX8; Oprea1_748203; CBDivE_011688; ZINC69333; MolPort-001-485-938; STK416331; BDBM50297540; AKOS002953648; MCULE-3862746701; ST011164; AB00076626-01; AK-968/40072495
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) 311.12
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H8Cl2N2O3
IUPAC Name
N-(2,4-dichlorophenyl)-2-nitrobenzamide
Canonical SMILES
C1=CC=C(C(=C1)C(=O)NC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H8Cl2N2O3/c14-8-5-6-11(10(15)7-8)16-13(18)9-3-1-2-4-12(9)17(19)20/h1-7H,(H,16,18)
InChIKey
YDNSNBQUGLSJRG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
695266
ChEBI ID
CHEMBL558336
TTD ID
D0N4IT
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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.