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

ID: ALA5180612

Chembl Id: CHEMBL5180612

PubChem CID: 168275930

Max Phase: Preclinical

Molecular Formula: C24H29NO4

Molecular Weight: 395.50

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCCC4)c(O)c3)ccc21

Standard InChI:  InChI=1S/C24H29NO4/c1-2-3-6-23-20-10-9-19(14-21(20)24(27)29-23)28-16-17-7-8-18(22(26)13-17)15-25-11-4-5-12-25/h7-10,13-14,23,26H,2-6,11-12,15-16H2,1H3

Standard InChI Key:  YDNLMFWVFUODEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180612

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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: 8.15

CX Basic pKa: 9.97

CX LogP: 3.76

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: 0.15

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