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

ID: ALA5268927

Chembl Id: CHEMBL5268927

Max Phase: Preclinical

Molecular Formula: C25H25BrN4O3

Molecular Weight: 509.40

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H25BrN4O3/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:  NHNZJVAEHOCOHY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5268927

    ---

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: 509.40Molecular Weight (Monoisotopic): 508.1110AlogP: 5.75#Rotatable Bonds: 7
Polar Surface Area: 77.42Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 6.96CX LogP: 4.65CX LogD: 4.52
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.31Np Likeness Score: -1.93

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