Details of the Drug

General Information of Drug (ID: DMA59TP)

• Drug Name: 1-(3-Bromobenzyl)-1H-imidazole
• Synonyms: 1-(3-Bromobenzyl)-1H-imidazole; 72459-47-3; 1-(3-bromobenzyl)imidazole; CHEMBL598391; 1H-Imidazole,1-[(3-bromophenyl)methyl]-; 1-[(3-bromophenyl)methyl]imidazole; SCHEMBL1848631; CTK5D6138; [(3-bromophenyl)methyl]imidazole; DTXSID00436926; BGYZLOIBJCHCTI-UHFFFAOYSA-N; MolPort-000-143-256; SBB098740; ZINC12370275; BDBM50307216; AKOS013124377; RP05747; KB-63888; 1-[(3-bromophenyl)methyl]-1H-imidazole; AJ-61784; DB-074567; ST24037191; Y9919; FT-0708606; 1-(3-bromobenzyl)-1H-imidazole, AldrichCPR; J-503102; Z1532751877

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); 237.1
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C10H9BrN2
  IUPAC Name: 1-[(3-bromophenyl)methyl]imidazole
  Canonical SMILES: C1=CC(=CC(=C1)Br)CN2C=CN=C2
  InChI: InChI=1S/C10H9BrN2/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7H2
  InChIKey: BGYZLOIBJCHCTI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10220337
  CAS Number: 72459-47-3
  TTD ID: D07JMO

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.