3-butyl-6-((3'-hydroxybenzyl)oxy)isobenzofuran-1(3H)-one

ID: ALA5171335

Chembl Id: CHEMBL5171335

PubChem CID: 168269008

Max Phase: Preclinical

Molecular Formula: C19H20O4

Molecular Weight: 312.37

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3cccc(O)c3)ccc21

Standard InChI:  InChI=1S/C19H20O4/c1-2-3-7-18-16-9-8-15(11-17(16)19(21)23-18)22-12-13-5-4-6-14(20)10-13/h4-6,8-11,18,20H,2-3,7,12H2,1H3

Standard InChI Key:  GLRINCQTQWAOML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171335

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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: 312.37

Molecular Weight (Monoisotopic): 312.1362

AlogP: 4.37

#Rotatable Bonds: 6

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.37

CX Basic pKa: ┄

CX LogP: 4.62

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: 0.66

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