3-butyl-6-((2'-hydroxy-3'-((4-ethylpiperazin-1-yl)methyl)benzyl)oxy)isobenzofuran-1(3H)-one

ID: ALA5170352

Chembl Id: CHEMBL5170352

PubChem CID: 168270410

Max Phase: Preclinical

Molecular Formula: C26H34N2O4

Molecular Weight: 438.57

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3cccc(CN4CCN(CC)CC4)c3O)ccc21

Standard InChI:  InChI=1S/C26H34N2O4/c1-3-5-9-24-22-11-10-21(16-23(22)26(30)32-24)31-18-20-8-6-7-19(25(20)29)17-28-14-12-27(4-2)13-15-28/h6-8,10-11,16,24,29H,3-5,9,12-15,17-18H2,1-2H3

Standard InChI Key:  SZVNBBXGGGJDBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170352

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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: 438.57

Molecular Weight (Monoisotopic): 438.2519

AlogP: 4.51

#Rotatable Bonds: 9

Polar Surface Area: 62.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.68

CX Basic pKa: 7.82

CX LogP: 4.15

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -0.04

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