Details of the Drug

General Information of Drug (ID: DMJ0368)

Drug Name

2-bromo-4-methylphenyl 2-nitrobenzoate

Synonyms

2-bromo-4-methylphenyl 2-nitrobenzoate; CHEMBL549456; AC1LDUV8; Oprea1_572597; Oprea1_573870; ARONIS001613; ZINC38499; MolPort-001-525-391; KS-00003V1E; STK096466; BDBM50297528; AKOS000491705; MCULE-5867447196; ST054603; (2-bromo-4-methylphenyl) 2-nitrobenzoate

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)

336.14

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H10BrNO4
IUPAC Name: (2-bromo-4-methylphenyl) 2-nitrobenzoate
Canonical SMILES: CC1=CC(=C(C=C1)OC(=O)C2=CC=CC=C2[N+](=O)[O-])Br
InChI: InChI=1S/C14H10BrNO4/c1-9-6-7-13(11(15)8-9)20-14(17)10-4-2-3-5-12(10)16(18)19/h2-8H,1H3
InChIKey: GWWHSLCVPYBDPI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 675658
TTD ID: D0JQ7W

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)

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.