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

ID: ALA4765003

Chembl Id: CHEMBL4765003

PubChem CID: 162661232

Max Phase: Preclinical

Molecular Formula: C21H23NO5

Molecular Weight: 369.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)C(Cc1ccc(N3CCCC3)c(O)c1)OC2=O

Standard InChI:  InChI=1S/C21H23NO5/c1-25-19-11-14-15(12-20(19)26-2)21(24)27-18(14)10-13-5-6-16(17(23)9-13)22-7-3-4-8-22/h5-6,9,11-12,18,23H,3-4,7-8,10H2,1-2H3

Standard InChI Key:  ZBDNCESAKLSSOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4765003

   ---

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: 369.42

Molecular Weight (Monoisotopic): 369.1576

AlogP: 3.46

#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: 3.90

CX LogP: 3.50

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: 0.47

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