ID: ALA4799634

Max Phase: Preclinical

Molecular Formula: C20H20O4

Molecular Weight: 324.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc(O)ccc1C(=O)/C=C/C=C/c1ccccc1OC

Standard InChI:  InChI=1S/C20H20O4/c1-3-24-20-14-16(21)12-13-17(20)18(22)10-6-4-8-15-9-5-7-11-19(15)23-2/h4-14,21H,3H2,1-2H3/b8-4+,10-6+

Standard InChI Key:  KWUHTZAJEUVQTA-GZFKCFCKSA-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

Properties

Molecular Weight: 324.38

Molecular Weight (Monoisotopic): 324.1362

AlogP: 4.25

#Rotatable Bonds: 7

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.92

CX Basic pKa:

CX LogP: 4.16

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: 0.21

References

1. Jeon KH,Lee E,Jun KY,Eom JE,Kwak SY,Na Y,Kwon Y.  (2016)  Neuroprotective effect of synthetic chalcone derivatives as competitive dual inhibitors against μ-calpain and cathepsin B through the downregulation of tau phosphorylation and insoluble Aβ peptide formation.,  121  [PMID:27318120] [10.1016/j.ejmech.2016.06.008]

Source

Source(1):

• Scientific Literature