ID: ALA4743183

Max Phase: Preclinical

Molecular Formula: C19H14O3

Molecular Weight: 290.32

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1

Standard InChI:  InChI=1S/C19H14O3/c20-15-9-5-14(6-10-15)18(21)11-7-13-8-12-19(22)17-4-2-1-3-16(13)17/h1-12,20,22H/b11-7+

Standard InChI Key:  RCFOQSIDWYMLMP-YRNVUSSQSA-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: 290.32

Molecular Weight (Monoisotopic): 290.0943

AlogP: 4.15

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.81

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: 0.28

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