Details of the Drug

General Information of Drug (ID: DMCP5U8)

Drug Name
5-(2-Imidazol-1-yl-ethyl)-7,8-dihydro-quinoline
Synonyms CHEMBL293122; dihydroquinoline 31; BDBM10027; ZINC13808192; 5-[2-(Imidazol-1-yl)ethyl]-7,8-dihydroquinoline; 5-[2-(1H-imidazol-1-yl)ethyl]-7,8-dihydroquinoline
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) 225.29
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H15N3
IUPAC Name
5-(2-imidazol-1-ylethyl)-7,8-dihydroquinoline
Canonical SMILES
C1CC2=C(C=CC=N2)C(=C1)CCN3C=CN=C3
InChI
InChI=1S/C14H15N3/c1-3-12(6-9-17-10-8-15-11-17)13-4-2-7-16-14(13)5-1/h2-4,7-8,10-11H,1,5-6,9H2
InChIKey
DJMSMHXCSIBVSA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10561174
TTD ID
D04ZGF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
Thromboxane-A synthase (TBXAS1) TTKNWZ4 THAS_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
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 1-imidazolyl(alkyl)-substituted di- and tetrahydroquinolines and analogues: syntheses and evaluation of dual inhibitors of thromboxane A(2) synthas... J Med Chem. 2000 May 4;43(9):1841-51.