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

ID: ALA5272152

Chembl Id: CHEMBL5272152

Max Phase: Preclinical

Molecular Formula: C28H30N4O3

Molecular Weight: 470.57

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCC(COc3cccc(-c4nc(-c5ccc(C)nc5)no4)c3)CC2)cc1

Standard InChI:  InChI=1S/C28H30N4O3/c1-20-6-9-24(17-29-20)27-30-28(35-31-27)23-4-3-5-26(16-23)34-19-22-12-14-32(15-13-22)18-21-7-10-25(33-2)11-8-21/h3-11,16-17,22H,12-15,18-19H2,1-2H3

Standard InChI Key:  GPEQQKCVTCOVJC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5272152

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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: 470.57Molecular Weight (Monoisotopic): 470.2318AlogP: 5.41#Rotatable Bonds: 8
Polar Surface Area: 73.51Molecular Species: BASEHBA: 7HBD:
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.66CX LogP: 4.96CX LogD: 3.68
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.34Np Likeness Score: -1.57

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