Details of the Drug

General Information of Drug (ID: DMWRZJX)

Drug Name
TETRAHYDROQUINOLINE A
Synonyms CHEMBL490868; TETRAHYDROQUINOLINE A; Tetrahydroquinline A
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): 3 Molecular Weight (mw) 565.4
Logarithm of the Partition Coefficient (xlogp) 8.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C26H20F9NO3
IUPAC Name
(2S)-3-[(2R)-2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-1,1,1-trifluoropropan-2-ol
Canonical SMILES
C1CC2=C(C=CC=C2N([C@H]1C3=CC(=CC=C3)OC(F)(F)F)C[C@@H](C(F)(F)F)O)C4=CC(=CC=C4)OC(F)(F)F
InChI
InChI=1S/C26H20F9NO3/c27-24(28,29)23(37)14-36-21(16-5-2-7-18(13-16)39-26(33,34)35)11-10-20-19(8-3-9-22(20)36)15-4-1-6-17(12-15)38-25(30,31)32/h1-9,12-13,21,23,37H,10-11,14H2/t21-,23+/m1/s1
InChIKey
CMOJRCASVGGDKQ-GGAORHGYSA-N
Cross-matching ID
PubChem CID
44591717
TTD ID
D04VCE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholesteryl ester transfer protein (CETP) TTFQAYR CETP_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
Cholesteryl ester transfer protein (CETP) DTT CETP 8.86E-01 -0.1 -0.6
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design and synthesis of potent inhibitors of cholesteryl ester transfer protein (CETP) exploiting a 1,2,3,4-tetrahydroquinoline platform. Bioorg Med Chem Lett. 2009 May 1;19(9):2456-60.