(S)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carboxamide

ID: ALA3746010

Chembl Id: CHEMBL3746010

PubChem CID: 10468418

Max Phase: Preclinical

Molecular Formula: C15H17N3O2

Molecular Weight: 271.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H]1CN2CCC1CC2)c1cc2ccoc2cn1

Standard InChI:  InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m1/s1

Standard InChI Key:  IPKZCLGGYKRDES-CYBMUJFWSA-N

Associated Targets(non-human)

Chrna7 Neuronal acetylcholine receptor protein alpha-7 subunit (3047 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 271.32Molecular Weight (Monoisotopic): 271.1321AlogP: 1.65#Rotatable Bonds: 2
Polar Surface Area: 58.37Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.67CX LogP: 0.75CX LogD: 0.29
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.90Np Likeness Score: -0.26

References

1. Ouach A, Pin F, Bertrand E, Vercouillie J, Gulhan Z, Mothes C, Deloye JB, Guilloteau D, Suzenet F, Chalon S, Routier S..  (2016)  Design of α7 nicotinic acetylcholine receptor ligands using the (het)Aryl-1,2,3-triazole core: Synthesis, in vitro evaluation and SAR studies.,  107  [PMID:26580980] [10.1016/j.ejmech.2015.11.001]

Source