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

ID: ALA5174534

Chembl Id: CHEMBL5174534

PubChem CID: 168275319

Max Phase: Preclinical

Molecular Formula: C24H29NO4

Molecular Weight: 395.50

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3cccc(CN4CCCC4)c3O)ccc21

Standard InChI:  InChI=1S/C24H29NO4/c1-2-3-9-22-20-11-10-19(14-21(20)24(27)29-22)28-16-18-8-6-7-17(23(18)26)15-25-12-4-5-13-25/h6-8,10-11,14,22,26H,2-5,9,12-13,15-16H2,1H3

Standard InChI Key:  SJOHKADIPZUCCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174534

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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: 395.50

Molecular Weight (Monoisotopic): 395.2097

AlogP: 4.97

#Rotatable Bonds: 8

Polar Surface Area: 59.00

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.90

CX Basic pKa: 9.81

CX LogP: 3.73

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: 0.11

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