3-(3-hydroxy-4-(piperidin-1-yl)benzyl)-5,6-dimethoxyisobenzofuran-1(3H)-one

ID: ALA4754258

Chembl Id: CHEMBL4754258

PubChem CID: 162654194

Max Phase: Preclinical

Molecular Formula: C22H25NO5

Molecular Weight: 383.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)C(Cc1ccc(N3CCCCC3)c(O)c1)OC2=O

Standard InChI:  InChI=1S/C22H25NO5/c1-26-20-12-15-16(13-21(20)27-2)22(25)28-19(15)11-14-6-7-17(18(24)10-14)23-8-4-3-5-9-23/h6-7,10,12-13,19,24H,3-5,8-9,11H2,1-2H3

Standard InChI Key:  DDQVHKCSUCNUMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754258

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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: 383.44

Molecular Weight (Monoisotopic): 383.1733

AlogP: 3.85

#Rotatable Bonds: 5

Polar Surface Area: 68.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.12

CX Basic pKa: 4.34

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.79

Np Likeness Score: 0.44

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