3-butyl-6-((2'-hydroxy-3'-(piperidin-1-ylmethyl)benzyl)oxy)isobenzofurart-1(3H)-one

ID: ALA5186428

Chembl Id: CHEMBL5186428

PubChem CID: 168281460

Max Phase: Preclinical

Molecular Formula: C25H31NO4

Molecular Weight: 409.53

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3cccc(CN4CCCCC4)c3O)ccc21

Standard InChI:  InChI=1S/C25H31NO4/c1-2-3-10-23-21-12-11-20(15-22(21)25(28)30-23)29-17-19-9-7-8-18(24(19)27)16-26-13-5-4-6-14-26/h7-9,11-12,15,23,27H,2-6,10,13-14,16-17H2,1H3

Standard InChI Key:  SAZMBGHYNNSWBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186428

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 409.53

Molecular Weight (Monoisotopic): 409.2253

AlogP: 5.36

#Rotatable Bonds: 8

Polar Surface Area: 59.00

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.90

CX Basic pKa: 9.70

CX LogP: 4.22

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: 0.10

References

1. Liu Z, Shi Y, Zhang X, Yu G, Li J, Cong S, Deng Y..  (2022)  Discovery of novel 3-butyl-6-benzyloxyphthalide Mannich base derivatives as multifunctional agents against Alzheimer's disease.,  58  [PMID:35183029] [10.1016/j.bmc.2022.116660]

Source

Source(1):

• Scientific Literature