3-(3-hydroxy-4-morpholinobenzyl)-5,6-dimethoxyisobenzofuran-1(3H)-one

ID: ALA4798284

Chembl Id: CHEMBL4798284

PubChem CID: 162675313

Max Phase: Preclinical

Molecular Formula: C21H23NO6

Molecular Weight: 385.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)C(Cc1ccc(N3CCOCC3)c(O)c1)OC2=O

Standard InChI:  InChI=1S/C21H23NO6/c1-25-19-11-14-15(12-20(19)26-2)21(24)28-18(14)10-13-3-4-16(17(23)9-13)22-5-7-27-8-6-22/h3-4,9,11-12,18,23H,5-8,10H2,1-2H3

Standard InChI Key:  RDTWMPVMOMQYFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798284

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.42

Molecular Weight (Monoisotopic): 385.1525

AlogP: 2.70

#Rotatable Bonds: 5

Polar Surface Area: 77.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.10

CX Basic pKa: 0.23

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.79

Np Likeness Score: 0.26

References

1. Cao Z,Song Q,Yu G,Liu Z,Cong S,Tan Z,Deng Y.  (2021)  Novel 3-benzylidene/benzylphthalide Mannich base derivatives as potential multifunctional agents for the treatment of Alzheimer's disease.,  35  [PMID:33640707] [10.1016/j.bmc.2021.116074]

Source

Source(1):

• Scientific Literature