Details of the Drug

General Information of Drug (ID: DME09J2)

Drug Name
2-(3-Methyl-3H-imidazol-4-yl)-ethylamine
Synonyms
3-Methylhistamine; Tau-methylhistamine; 644-42-8; Imidazole, 5-(2-aminoethyl)-1-methyl-; L-histamine deriv. 1; 2-(1-methyl-1H-imidazol-5-yl)ethan-1-amine; 1H-Imidazole-5-ethanamine, 1-methyl-; CHEMBL14722; 2-(1-methyl-1H-imidazol-5-yl)ethanamine; CPAGZVLINCPJEH-UHFFFAOYSA-N; 2-(3-methylimidazol-4-yl)ethanamine; 3-Methyl Histamine Dihydrochloride; (r)-a-methylhistamine; AC1Q4WNL; SCHEMBL946729; BDBM7967; AC1L2C25; CTK5C1256; DTXSID10214651; ZINC403074; AKOS006340201; 1H-Imidazole-5-ethanamine,1-methyl-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 125.17
Logarithm of the Partition Coefficient (xlogp) -0.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C6H11N3
IUPAC Name
2-(3-methylimidazol-4-yl)ethanamine
Canonical SMILES
CN1C=NC=C1CCN
InChI
InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3
InChIKey
CPAGZVLINCPJEH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
69520
CAS Number
644-42-8
TTD ID
D00PSJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New acetylene based histamine H3 receptor antagonists derived from the marine natural product verongamine. Bioorg Med Chem Lett. 1998 May 19;8(10):1133-8.