3-butyl-6-((3'-hydroxy-4'-((benzyl(ethyl)amino)methyl)benzyl)oxy)isobenzofuran-1(3H)-one

ID: ALA5202147

Chembl Id: CHEMBL5202147

PubChem CID: 168292513

Max Phase: Preclinical

Molecular Formula: C29H33NO4

Molecular Weight: 459.59

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3ccc(CN(CC)Cc4ccccc4)c(O)c3)ccc21

Standard InChI:  InChI=1S/C29H33NO4/c1-3-5-11-28-25-15-14-24(17-26(25)29(32)34-28)33-20-22-12-13-23(27(31)16-22)19-30(4-2)18-21-9-7-6-8-10-21/h6-10,12-17,28,31H,3-5,11,18-20H2,1-2H3

Standard InChI Key:  KDIMPBYFAOWXAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202147

   ---

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: 459.59

Molecular Weight (Monoisotopic): 459.2410

AlogP: 6.40

#Rotatable Bonds: 11

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: 8.12

CX Basic pKa: 9.51

CX LogP: 5.66

CX LogD: 5.03

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.04

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