ID: ALA4786246

Max Phase: Preclinical

Molecular Formula: C18H16O3

Molecular Weight: 280.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1/C=C/C=C/C(=O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C18H16O3/c1-21-18-9-5-3-7-15(18)6-2-4-8-17(20)14-10-12-16(19)13-11-14/h2-13,19H,1H3/b6-2+,8-4+

Standard InChI Key:  BMCVFSDYJURTAK-JHMJBTLWSA-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: 280.32

Molecular Weight (Monoisotopic): 280.1099

AlogP: 3.85

#Rotatable Bonds: 5

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: 3.96

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: 0.29

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