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
TTD ID: D05NWQ

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)

MIA Detail

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.