Details of the Drug

General Information of Drug (ID: DMKT2MB)

• Drug Name: 1-(4-nitrobenzyl)-1H-imidazole
• Synonyms: 1-(4-Nitrobenzyl)-1H-imidazole; 18994-90-6; 1-(4-Nitrobenzyl)imidazole; 1-[(4-nitrophenyl)methyl]imidazole; Imidazole, 1-(4-nitrobenzyl)-; CHEMBL13784; 1H-Imidazole, 1-[(4-nitrophenyl)methyl]-; FLYGQJXMRPZYHQ-UHFFFAOYSA-N; 1-(4-Nitro-benzyl)-1H-imidazole; [(4-nitrophenyl)methyl]imidazole; AC1LBNLW; AC1Q1ZC3; ACMC-1C81T; SCHEMBL78081; CTK4E0266; DTXSID10342908; MolPort-001-494-965; KS-000024IG; ZINC1027711; ALBB-024046; CN-460; ANW-23472; STK149522; SBB093104; BDBM50188093; 1-(4-Nitrobenzyl)-1H-imidazole #; AKOS003266265; VI10027

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 203.2
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C10H9N3O2
  IUPAC Name: 1-[(4-nitrophenyl)methyl]imidazole
  Canonical SMILES: C1=CC(=CC=C1CN2C=CN=C2)[N+](=O)[O-]
  InChI: InChI=1S/C10H9N3O2/c14-13(15)10-3-1-9(2-4-10)7-12-6-5-11-8-12/h1-6,8H,7H2
  InChIKey: FLYGQJXMRPZYHQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 585819
  CAS Number: 18994-90-6
  TTD ID: D0S0EP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Steroid 17-alpha-monooxygenase (S17AH)	DTT	CYP17A1	6.87E-01	0.07	0.21

References

• [1] Synthesis and biochemical evaluation of a range of potent benzyl imidazole-based compounds as potential inhibitors of the enzyme complex 17alpha-hy... Bioorg Med Chem Lett. 2006 Aug 1;16(15):4011-5.