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

ID: ALA5178441

Chembl Id: CHEMBL5178441

PubChem CID: 168272677

Max Phase: Preclinical

Molecular Formula: C25H32N2O4

Molecular Weight: 424.54

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H32N2O4/c1-3-4-8-23-21-10-9-20(15-22(21)25(29)31-23)30-17-19-7-5-6-18(24(19)28)16-27-13-11-26(2)12-14-27/h5-7,9-10,15,23,28H,3-4,8,11-14,16-17H2,1-2H3

Standard InChI Key:  VZJNEJJLQMPHDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178441

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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: 424.54

Molecular Weight (Monoisotopic): 424.2362

AlogP: 4.12

#Rotatable Bonds: 8

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: 8.63

CX Basic pKa: 7.74

CX LogP: 3.86

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: 0.01

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