Details of the Drug

General Information of Drug (ID: DMIQ801)

Drug Name
ER-119884
Synonyms
ER-119884; CHEMBL258503; (3r)-3-{[2-Benzyl-6-(3-Methoxypropoxy)pyridin-3-Yl]ethynyl}-1-Azabicyclo[2.2.2]octan-3-Ol; ER4; SCHEMBL6377294; BDBM50208577; (R)-3-(2-(2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl)ethynyl)quinuclidin-3-ol; (R)-3-((2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl)ethynyl)quinuclidin-3-ol; (3r)-3-[[2-benzyl-6-(3-methoxypropyloxy)-pyridin-3-yl]ethynyl] quinuclidin-3-ol
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) 406.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H30N2O3
IUPAC Name
(3R)-3-[2-[2-benzyl-6-(3-methoxypropoxy)pyridin-3-yl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
Canonical SMILES
COCCCOC1=NC(=C(C=C1)C#C[C@]2(CN3CCC2CC3)O)CC4=CC=CC=C4
InChI
InChI=1S/C25H30N2O3/c1-29-16-5-17-30-24-9-8-21(23(26-24)18-20-6-3-2-4-7-20)10-13-25(28)19-27-14-11-22(25)12-15-27/h2-4,6-9,22,28H,5,11-12,14-19H2,1H3/t25-/m1/s1
InChIKey
HVIKCINYHLGLMN-RUZDIDTESA-N
Cross-matching ID
PubChem CID
9844255
ChEBI ID
CHEMBL258503
TTD ID
D0U0NT
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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]
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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 Kinetic characterization of squalene synthase from Trypanosoma cruzi: selective inhibition by quinuclidine derivatives. Antimicrob Agents Chemother. 2007 Jun;51(6):2123-9.