Details of the Drug

General Information of Drug (ID: DM2THVK)

• Drug Name: 1-(4-Cyanobenzyl)-5-formyl-1H-imidazole
• Synonyms: 183500-37-0; CHEMBL611680; 4-(5-formylimidazol-1-ylmethyl)benzonitrile; 4-[(5-formyl-1H-imidazol-1-yl)methyl]benzonitrile; 4-(5-FORMYL-IMIDAZOL-1-YLMETHYL)-BENZONITRILE; 4-((5-formyl-1h-imidazol-1-yl)methyl)benzonitrile; 1-(4-Cyanobenzyl)-5-formyl-1H-imidazole; SCHEMBL1064258; CTK4D8501; DTXSID30442752; AMUOEEKBBOOOCV-UHFFFAOYSA-N; ZINC39118604; BDBM50307239; 1-(4-cyanobenzyl)-5-formylimidazole; AKOS015911901; ACM183500370; SC-55448; KB-238611; FT-0714561; 1-(4-cyanobenzyl)-5-imidazolecarboxaldehyde

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); 211.22
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H9N3O
  IUPAC Name: 4-[(5-formylimidazol-1-yl)methyl]benzonitrile
  Canonical SMILES: C1=CC(=CC=C1CN2C=NC=C2C=O)C#N
  InChI: InChI=1S/C12H9N3O/c13-5-10-1-3-11(4-2-10)7-15-9-14-6-12(15)8-16/h1-4,6,8-9H,7H2
  InChIKey: AMUOEEKBBOOOCV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10632289
  CAS Number: 183500-37-0
  TTD ID: D07EJK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_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 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

References

• [1] Synthesis, biological evaluation, and molecular modeling of 1-benzyl-1H-imidazoles as selective inhibitors of aldosterone synthase (CYP11B2). J Med Chem. 2010 Feb 25;53(4):1712-25.