Details of the Drug

General Information of Drug (ID: DMCG1HE)

Drug Name
2-(1H-Imidazol-4-ylmethyl)-4-phenyl-thiazole
Synonyms CHEMBL289060; 2-(1H-Imidazol-4-ylmethyl)-4-phenyl-thiazole; BDBM50014174
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) 241.31
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C13H11N3S
IUPAC Name
2-(1H-imidazol-5-ylmethyl)-4-phenyl-1,3-thiazole
Canonical SMILES
C1=CC=C(C=C1)C2=CSC(=N2)CC3=CN=CN3
InChI
InChI=1S/C13H11N3S/c1-2-4-10(5-3-1)12-8-17-13(16-12)6-11-7-14-9-15-11/h1-5,7-9H,6H2,(H,14,15)
InChIKey
TVRYIDIUBFYXFE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14742545
TTD ID
D0TJ6Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Inhibitor [1]
5-HT 3B receptor (HTR3B) TTR6K75 5HT3B_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
5-HT 3B receptor (HTR3B) DTT HTR3B 3.82E-01 0.04 0.1
5-HT 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Aromatic thiazole derivatives: structurally novel and selective serotonin-3 receptor antagonists. J Med Chem. 1990 Jan;33(1):13-6.