7-(4-(ethyl(methyl)amino)butoxy)-3-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-4H-chromen-4-one

ID: ALA4568293

Chembl Id: CHEMBL4568293

PubChem CID: 155560605

Max Phase: Preclinical

Molecular Formula: C29H38N2O4

Molecular Weight: 478.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(C)CCCCOc1ccc2c(=O)c(-c3ccc(OCCN4CCCCC4)cc3)coc2c1

Standard InChI:  InChI=1S/C29H38N2O4/c1-3-30(2)15-7-8-19-33-25-13-14-26-28(21-25)35-22-27(29(26)32)23-9-11-24(12-10-23)34-20-18-31-16-5-4-6-17-31/h9-14,21-22H,3-8,15-20H2,1-2H3

Standard InChI Key:  IKMDZEDNWBNJNC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4568293

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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: 478.63

Molecular Weight (Monoisotopic): 478.2832

AlogP: 5.44

#Rotatable Bonds: 12

Polar Surface Area: 55.15

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.06

CX LogP: 4.84

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.62

References

1. Wang D, Hu M, Li X, Zhang D, Chen C, Fu J, Shao S, Shi G, Zhou Y, Wu S, Zhang T..  (2019)  Design, synthesis, and evaluation of isoflavone analogs as multifunctional agents for the treatment of Alzheimer's disease.,  168  [PMID:30822710] [10.1016/j.ejmech.2019.02.053]

Source

Source(1):

• Scientific Literature