Details of the Drug

General Information of Drug (ID: DM45N6U)

• Drug Name: 4-Methylimidazole
• Synonyms: 4-Methylimidazole; 4-Methyl-1H-imidazole; 822-36-6; 5-Methyl-1H-imidazole; 1H-Imidazole, 4-methyl-; 4(5)-Methylimidazole; 4-Me-i; 5-Methylimidazole; IMIDAZOLE, 4-METHYL-; 4(or 5)-Methylimidazole; 4-MEI; 4-methylimidazol; UNII-Q64GF9FV4I; 1H-Imidazole, 5-methyl-; 4-methyl imidazole; EINECS 212-497-3; NSC 40744; Q64GF9FV4I; AI3-08274; CHEBI:40035; XLSZMDLNRCVEIJ-UHFFFAOYSA-N; 4-Methylimidazole, 98%; 4-Methyl-d3-imidazole; 88054-16-4; 4MI; 4MZ; InChI=1/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6; CCRIS 8912; HSDB 7757; 4-methyl-imidazole

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); 82.1
  Logarithm of the Partition Coefficient (xlogp); 0.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C4H6N2
  IUPAC Name: 5-methyl-1H-imidazole
  Canonical SMILES: CC1=CN=CN1
  InChI: InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
  InChIKey: XLSZMDLNRCVEIJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 13195
  ChEBI ID: CHEBI:40035
  CAS Number: 822-36-6
  DrugBank ID: DB03385
  TTD ID: D0KK4F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_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
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

References

• [1] DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.