Details of the Drug

General Information of Drug (ID: DMIQ14F)

Drug Name
(Z)-3-[2-(9H-fluoren-2-yloxy)ethylidene]-quinuclidine hydrochloride 31
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) 317.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H23NO
IUPAC Name
(3Z)-3-[2-(9H-fluoren-2-yloxy)ethylidene]-1-azabicyclo[2.2.2]octane
Canonical SMILES
C1CN2CCC1/C(=C/COC3=CC4=C(C=C3)C5=CC=CC=C5C4)/C2
InChI
InChI=1S/C22H23NO/c1-2-4-21-17(3-1)13-19-14-20(5-6-22(19)21)24-12-9-18-15-23-10-7-16(18)8-11-23/h1-6,9,14,16H,7-8,10-13,15H2/b18-9+
InChIKey
VVZXRJARBWKUDG-GIJQJNRQSA-N
Cross-matching ID
PubChem CID
10313754
TTD ID
D07ABI

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 Syntheses and biological evaluation of novel quinuclidine derivatives as squalene synthase inhibitors. Bioorg Med Chem. 2003 May 29;11(11):2403-14.