3-butyl-6-((3'-hydroxy-4'-((4-methylpiperazin-1-ylmethyl)benzyl)oxy)isobenzofuran-1(3H)-one

ID: ALA5183299

Chembl Id: CHEMBL5183299

PubChem CID: 168282103

Max Phase: Preclinical

Molecular Formula: C25H32N2O4

Molecular Weight: 424.54

Names and Identifiers

Canonical SMILES:  CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCN(C)CC4)c(O)c3)ccc21

Standard InChI:  InChI=1S/C25H32N2O4/c1-3-4-5-24-21-9-8-20(15-22(21)25(29)31-24)30-17-18-6-7-19(23(28)14-18)16-27-12-10-26(2)11-13-27/h6-9,14-15,24,28H,3-5,10-13,16-17H2,1-2H3

Standard InChI Key:  OAPLCUCLMSBGCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183299

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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: 424.54

Molecular Weight (Monoisotopic): 424.2362

AlogP: 4.12

#Rotatable Bonds: 8

Polar Surface Area: 62.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.82

CX Basic pKa: 7.90

CX LogP: 3.88

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: 0.05

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