3-(4-hydroxyphenyl)-7-(4-(piperidin-1-yl)butoxy)-4H-chromen-4-one Hydrobromide

ID: ALA4555824

Chembl Id: CHEMBL4555824

PubChem CID: 155556709

Max Phase: Preclinical

Molecular Formula: C24H28BrNO4

Molecular Weight: 393.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCN3CCCCC3)ccc12

Standard InChI:  InChI=1S/C24H27NO4.BrH/c26-19-8-6-18(7-9-19)22-17-29-23-16-20(10-11-21(23)24(22)27)28-15-5-4-14-25-12-2-1-3-13-25;/h6-11,16-17,26H,1-5,12-15H2;1H

Standard InChI Key:  ZIORHCLOSSQUDK-UHFFFAOYSA-N

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: 393.48

Molecular Weight (Monoisotopic): 393.1940

AlogP: 4.81

#Rotatable Bonds: 7

Polar Surface Area: 62.91

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: 9.81

CX LogP: 3.28

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -0.13

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