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

ID: ALA5278087

Chembl Id: CHEMBL5278087

Max Phase: Preclinical

Molecular Formula: C27H27FN4O2

Molecular Weight: 458.54

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5cccc(F)c5)CC4)c3)n2)cn1

Standard InChI:  InChI=1S/C27H27FN4O2/c1-19-8-9-23(16-29-19)26-30-27(34-31-26)22-5-3-7-25(15-22)33-18-20-10-12-32(13-11-20)17-21-4-2-6-24(28)14-21/h2-9,14-16,20H,10-13,17-18H2,1H3

Standard InChI Key:  RRSJHXGJAMBCDJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5278087

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Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SH-SY5Y (11521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

BV-2 (3710 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ache Acetylcholinesterase (12221 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Cholinesterase (8742 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-12 (7051 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 458.54Molecular Weight (Monoisotopic): 458.2118AlogP: 5.54#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: 8.29CX LogP: 5.31CX LogD: 4.36
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.36Np Likeness Score: -1.98

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