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

ID: ALA5196695

Chembl Id: CHEMBL5196695

PubChem CID: 168287204

Max Phase: Preclinical

Molecular Formula: C24H31NO4

Molecular Weight: 397.52

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H31NO4/c1-4-7-11-22-20-13-12-19(14-21(20)24(27)29-22)28-16-18-10-8-9-17(23(18)26)15-25(5-2)6-3/h8-10,12-14,22,26H,4-7,11,15-16H2,1-3H3

Standard InChI Key:  CCKJXXBDSVBHLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5196695

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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: 397.52

Molecular Weight (Monoisotopic): 397.2253

AlogP: 5.21

#Rotatable Bonds: 10

Polar Surface Area: 59.00

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.90

CX Basic pKa: 9.92

CX LogP: 4.01

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: 0.16

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