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

ID: ALA5189149

Chembl Id: CHEMBL5189149

PubChem CID: 168290672

Max Phase: Preclinical

Molecular Formula: C26H34N2O4

Molecular Weight: 438.57

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCN(CC)CC4)c(O)c3)ccc21

Standard InChI:  InChI=1S/C26H34N2O4/c1-3-5-6-25-22-10-9-21(16-23(22)26(30)32-25)31-18-19-7-8-20(24(29)15-19)17-28-13-11-27(4-2)12-14-28/h7-10,15-16,25,29H,3-6,11-14,17-18H2,1-2H3

Standard InChI Key:  ORPULOMMTSRRKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5189149

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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: 8.85

CX Basic pKa: 7.97

CX LogP: 4.19

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: 0.00

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