7-(2-(piperidin-1-yl)ethoxy)-3-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-4H-chromen-4-one

ID: ALA4554072

Chembl Id: CHEMBL4554072

PubChem CID: 155555700

Max Phase: Preclinical

Molecular Formula: C29H36N2O4

Molecular Weight: 476.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c(-c2ccc(OCCN3CCCCC3)cc2)coc2cc(OCCN3CCCCC3)ccc12

Standard InChI:  InChI=1S/C29H36N2O4/c32-29-26-12-11-25(34-20-18-31-15-5-2-6-16-31)21-28(26)35-22-27(29)23-7-9-24(10-8-23)33-19-17-30-13-3-1-4-14-30/h7-12,21-22H,1-6,13-20H2

Standard InChI Key:  RVODBMMZZGFRMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4554072

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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: 476.62

Molecular Weight (Monoisotopic): 476.2675

AlogP: 5.19

#Rotatable Bonds: 9

Polar Surface Area: 55.15

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.30

CX LogP: 4.76

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -0.28

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