Details of the Drug

General Information of Drug (ID: DMX6PKO)

• Drug Name: 1-(3,4-dichlorobenzyl)-1H-imidazole
• Synonyms: 1-(3,4-dichlorobenzyl)-1H-imidazole; CHEMBL379436; 56643-72-2; 1-(3,4-Dichloro-benzyl)-1H-imidazole; 1-(3,4-Dichlorobenzyl)imidazole; BAS 11721008; AC1MGEX9; CTK1F4149; DTXSID40388096; MolPort-000-511-619; ZINC4385934; BDBM50188095; STK951804; AKOS000586982; [(3,4-dichlorophenyl)methyl]imidazole; MCULE-5938366655; 1-[(3,4-dichlorophenyl)methyl]imidazole; ST50162194; 1H-Imidazole, 1-[(3,4-dichlorophenyl)methyl]-; SR-01000301759

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); 227.09
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C10H8Cl2N2
  IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]imidazole
  Canonical SMILES: C1=CC(=C(C=C1CN2C=CN=C2)Cl)Cl
  InChI: InChI=1S/C10H8Cl2N2/c11-9-2-1-8(5-10(9)12)6-14-4-3-13-7-14/h1-5,7H,6H2
  InChIKey: AYZFQKPOALRPNQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2985081
  CAS Number: 56643-72-2
  TTD ID: D0AL3G

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.