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

ID: ALA5284011

Max Phase: Preclinical

Molecular Formula: C25H25ClN4O3

Molecular Weight: 464.95

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Cl)o5)CC4)c3)n2)cn1

Standard InChI:  InChI=1S/C25H25ClN4O3/c1-17-5-6-20(14-27-17)24-28-25(33-29-24)19-3-2-4-21(13-19)31-16-18-9-11-30(12-10-18)15-22-7-8-23(26)32-22/h2-8,13-14,18H,9-12,15-16H2,1H3

Standard InChI Key:  ZRUKHRCMPDNXJF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5284011

    ---

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

Biocomponents

Calculated Properties

Molecular Weight: 464.95Molecular Weight (Monoisotopic): 464.1615AlogP: 5.64#Rotatable Bonds: 7
Polar Surface Area: 77.42Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.37CX LogP: 4.42CX LogD: 4.13
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.35Np Likeness Score: -1.86

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