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

ID: ALA5291348

Chembl Id: CHEMBL5291348

Max Phase: Preclinical

Molecular Formula: C31H36N4O2

Molecular Weight: 496.66

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(C(C)(C)C)cc5)CC4)c3)n2)cn1

Standard InChI:  InChI=1S/C31H36N4O2/c1-22-8-11-26(19-32-22)29-33-30(37-34-29)25-6-5-7-28(18-25)36-21-24-14-16-35(17-15-24)20-23-9-12-27(13-10-23)31(2,3)4/h5-13,18-19,24H,14-17,20-21H2,1-4H3

Standard InChI Key:  HQTQXRVUVNCUOH-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5291348

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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: 496.66Molecular Weight (Monoisotopic): 496.2838AlogP: 6.70#Rotatable Bonds: 7
Polar Surface Area: 64.28Molecular Species: BASEHBA: 6HBD:
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.01CX LogP: 6.75CX LogD: 5.13
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.28Np Likeness Score: -1.66

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