Details of the Drug

General Information of Drug (ID: DMMB6NU)

Drug Name
PMID17709461C4g
Synonyms GTPL3077; BDBM50269921
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) 313.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H23NO3
IUPAC Name
ethyl 2-[4-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]phenyl]acetate
Canonical SMILES
CCOC(=O)CC1=CC=C(C=C1)C#CC2(CN3CCC2CC3)O
InChI
InChI=1S/C19H23NO3/c1-2-23-18(21)13-16-5-3-15(4-6-16)7-10-19(22)14-20-11-8-17(19)9-12-20/h3-6,17,22H,2,8-9,11-14H2,1H3
InChIKey
YWKVMGDEOUPQGN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44584870
TTD ID
D0Z5BQ

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 Quinuclidine derivatives as potential antiparasitics. Antimicrob Agents Chemother. 2007 Nov;51(11):4049-61.