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]
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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

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]

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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.