7-(2-aminoethoxy)-3-(4-methoxyphenyl)-4H-chromen-4-one Hydrochloride

ID: ALA4583406

Chembl Id: CHEMBL4583406

PubChem CID: 155561773

Max Phase: Preclinical

Molecular Formula: C18H18ClNO4

Molecular Weight: 311.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2coc3cc(OCCN)ccc3c2=O)cc1.Cl

Standard InChI:  InChI=1S/C18H17NO4.ClH/c1-21-13-4-2-12(3-5-13)16-11-23-17-10-14(22-9-8-19)6-7-15(17)18(16)20;/h2-7,10-11H,8-9,19H2,1H3;1H

Standard InChI Key:  OVCAPMSEMYETAK-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: 311.34

Molecular Weight (Monoisotopic): 311.1158

AlogP: 2.81

#Rotatable Bonds: 5

Polar Surface Area: 74.69

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.08

CX LogP: 2.23

CX LogD: 0.56

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: 0.30

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