ID: ALA4765091

Max Phase: Preclinical

Molecular Formula: C20H16O3

Molecular Weight: 304.35

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c2ccccc12

Standard InChI:  InChI=1S/C20H16O3/c1-23-20-13-9-14(17-4-2-3-5-18(17)20)8-12-19(22)15-6-10-16(21)11-7-15/h2-13,21H,1H3/b12-8+

Standard InChI Key:  ZXCAMQJWRCMHRI-XYOKQWHBSA-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: 304.35

Molecular Weight (Monoisotopic): 304.1099

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.87

CX Basic pKa:

CX LogP: 4.42

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: 0.10

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