Details of the Drug

General Information of Drug (ID: DM0CWPX)

Drug Name

N-(1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide

Synonyms

N-(1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide; 301675-24-1; CHEMBL210658; N-(1H-benzimidazol-2-yl)-3-nitrobenzamide; AC1MTB3N; Cambridge id 7283005; Oprea1_384876; Oprea1_144350; MLS000418401; SCHEMBL3597174; MolPort-007-653-805; QPKROMNIEAEFQA-UHFFFAOYSA-N; MolPort-001-543-036; ZINC5033955; CS-M1436; STK433528; BDBM50184701; AKOS001825502; AKOS001141441; MCULE-1403873826; KB-78995; SMR000264931; CS-13909; ST50927847; N-benzimidazol-2-yl(3-nitrophenyl)carboxamide; 3-nitro-N-(1H-benzoimidazol-2-yl)-benzamide

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)

282.25

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H10N4O3
IUPAC Name: N-(1H-benzimidazol-2-yl)-3-nitrobenzamide
Canonical SMILES: C1=CC=C2C(=C1)NC(=N2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C14H10N4O3/c19-13(9-4-3-5-10(8-9)18(20)21)17-14-15-11-6-1-2-7-12(11)16-14/h1-8H,(H2,15,16,17,19)
InChIKey: QPKROMNIEAEFQA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3572750
TTD ID: D02JIL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
IRAK4 messenger RNA (IRAK4 mRNA)	TTILUKB	IRAK4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery and initial SAR of inhibitors of interleukin-1 receptor-associated kinase-4. Bioorg Med Chem Lett. 2006 Jun 1;16(11):2842-5.