3-butyl-6-((2'-hydroxy-3'-(morpholinomethyl)benzyl)oxy)isobenzofuran-1(3H)-one

ID: ALA5192344

Chembl Id: CHEMBL5192344

PubChem CID: 168289883

Max Phase: Preclinical

Molecular Formula: C24H29NO5

Molecular Weight: 411.50

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3cccc(CN4CCOCC4)c3O)ccc21

Standard InChI:  InChI=1S/C24H29NO5/c1-2-3-7-22-20-9-8-19(14-21(20)24(27)30-22)29-16-18-6-4-5-17(23(18)26)15-25-10-12-28-13-11-25/h4-6,8-9,14,22,26H,2-3,7,10-13,15-16H2,1H3

Standard InChI Key:  MDIXRLYKQCVGTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192344

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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: 411.50

Molecular Weight (Monoisotopic): 411.2046

AlogP: 4.21

#Rotatable Bonds: 8

Polar Surface Area: 68.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.37

CX Basic pKa: 7.04

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -0.07

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