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
• #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
  TTD ID: D0U0NT

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 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

References

• [1] Kinetic characterization of squalene synthase from Trypanosoma cruzi: selective inhibition by quinuclidine derivatives. Antimicrob Agents Chemother. 2007 Jun;51(6):2123-9.