Details of the Drug

General Information of Drug (ID: DMWBPOJ)

Drug Name
PMID8709131C15
Synonyms GTPL3092; BDBM50052350; 150843-77-9
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 289.4
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C21H23N
IUPAC Name
3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
Canonical SMILES
C1CN2CCC1C(C2)/C=C/C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H23N/c1-2-4-18(5-3-1)19-9-6-17(7-10-19)8-11-21-16-22-14-12-20(21)13-15-22/h1-11,20-21H,12-16H2/b11-8+
InChIKey
OBORHRVWTIDYCG-DHZHZOJOSA-N
Cross-matching ID
PubChem CID
19077549
CAS Number
150843-77-9
TTD ID
D0OF1X

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene synthetase (FDFT1) TTFQEO5 FDFT_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
Squalene synthetase (FDFT1) DTT FDFT1 7.85E-01 -0.09 -0.38
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and activity of a novel series of 3-biarylquinuclidine squalene synthase inhibitors. J Med Chem. 1996 Jul 19;39(15):2971-9.