5-(3-((1-(2-chlorobenzyl)piperidin-4-yl)methoxy)phenyl)-3-(6-methylpyridin-3-yl)-1,2,4-oxadiazole

ID: ALA5290940

Chembl Id: CHEMBL5290940

Max Phase: Preclinical

Molecular Formula: C27H27ClN4O2

Molecular Weight: 474.99

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5Cl)CC4)c3)n2)cn1

Standard InChI:  InChI=1S/C27H27ClN4O2/c1-19-9-10-22(16-29-19)26-30-27(34-31-26)21-6-4-7-24(15-21)33-18-20-11-13-32(14-12-20)17-23-5-2-3-8-25(23)28/h2-10,15-16,20H,11-14,17-18H2,1H3

Standard InChI Key:  DOTWPYOPUGDXID-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5290940

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Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ache Acetylcholinesterase (12221 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Cholinesterase (8742 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 474.99Molecular Weight (Monoisotopic): 474.1823AlogP: 6.05#Rotatable Bonds: 7
Polar Surface Area: 64.28Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.09CX LogP: 5.72CX LogD: 4.95
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.32Np Likeness Score: -1.90

References

1. Wang Y, Xiong B, Lin H, Li Q, Yang H, Qiao Y, Li Q, Xu Z, Lyu W, Qu W, Liu W, Chen Y, Feng F, Sun H..  (2022)  Design, synthesis and evaluation of fused hybrids with acetylcholinesterase inhibiting and Nrf2 activating functions for Alzheimer's disease.,  244  [PMID:36223681] [10.1016/j.ejmech.2022.114806]

Source