Details of the Drug

General Information of Drug (ID: DMHL9V3)

Drug Name
4-chloro-N-(2,5-dichlorophenyl)-3-nitrobenzamide
Synonyms
4-chloro-N-(2,5-dichlorophenyl)-3-nitrobenzamide; CHEMBL560605; AC1LEF7J; Oprea1_805046; Oprea1_782408; MolPort-001-927-690; ZINC102805; BDBM50297549; STK201761; AKOS000609413; MCULE-5386572276; 2',4,5'-Trichloro-3-nitrobenzanilide; BAS 00368876; 91822-09-2; ST011043; AG-690/09694020; 4-Chloro-N-(2,5-dichloro-phenyl)-3-nitro-benzamide
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) 345.6
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H7Cl3N2O3
IUPAC Name
4-chloro-N-(2,5-dichlorophenyl)-3-nitrobenzamide
Canonical SMILES
C1=CC(=C(C=C1C(=O)NC2=C(C=CC(=C2)Cl)Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H7Cl3N2O3/c14-8-2-4-9(15)11(6-8)17-13(19)7-1-3-10(16)12(5-7)18(20)21/h1-6H,(H,17,19)
InChIKey
FYQHDHBGADAFGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
711259
ChEBI ID
CHEMBL560605
TTD ID
D05NWQ
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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.