Details of the Drug

General Information of Drug (ID: DMZ9L6Q)

• Drug Name: 3-((1H-imidazol-1-yl)methyl)aniline
• Synonyms: 3-(1H-imidazol-1-ylmethyl)aniline; 120107-85-9; 3-((1H-imidazol-1-yl)methyl)aniline; 3-(1-Imidazolylmethyl)aniline; 3-(imidazol-1-ylmethyl)aniline; Benzenamine, 3-(1H-imidazol-1-ylmethyl)-; 3-Imidazol-1-ylmethyl-phenylamine; Benzenamine,3-(1H-imidazol-1-ylmethyl)-; CHEMBL597369; 3-(imidazolylmethyl)phenylamine; 3-[(1H-Imidazol-1-yl)methyl]aniline; ACMC-20e0av; AC1Q51NE; 1-(3-aminobenzyl)imidazole; SCHEMBL860653; 3-(Imidazo-1-ylmethyl)aniline; AC1O5C89; CTK4B1687; DTXSID20424305; MolPort-000-143-257

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); 173.21
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C10H11N3
  IUPAC Name: 3-(imidazol-1-ylmethyl)aniline
  Canonical SMILES: C1=CC(=CC(=C1)N)CN2C=CN=C2
  InChI: InChI=1S/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2
  InChIKey: HOZXQBSHRUITCX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 6481821
  CAS Number: 120107-85-9
  TTD ID: D0C7YL

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.