3-butyl-6-((3'-hydroxy-4'-(piperidin-1-ylmethyl)benzyl)oxy)isobenzofuran-1(3H)-one

ID: ALA5178355

Chembl Id: CHEMBL5178355

PubChem CID: 163322402

Max Phase: Preclinical

Molecular Formula: C25H31NO4

Molecular Weight: 409.53

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCCCC4)c(O)c3)ccc21

Standard InChI:  InChI=1S/C25H31NO4/c1-2-3-7-24-21-11-10-20(15-22(21)25(28)30-24)29-17-18-8-9-19(23(27)14-18)16-26-12-5-4-6-13-26/h8-11,14-15,24,27H,2-7,12-13,16-17H2,1H3

Standard InChI Key:  KAFBBPBROARMRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178355

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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: 8.15

CX Basic pKa: 9.85

CX LogP: 4.26

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: 0.14

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