ID: ALA4746320

Max Phase: Preclinical

Molecular Formula: C20H16O4

Molecular Weight: 320.34

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)c2ccccc12

Standard InChI:  InChI=1S/C20H16O4/c1-24-20-12-14(21)8-9-17(20)19(23)11-7-13-6-10-18(22)16-5-3-2-4-15(13)16/h2-12,21-22H,1H3/b11-7+

Standard InChI Key:  BMEQSJMQLUNMOD-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: 320.34

Molecular Weight (Monoisotopic): 320.1049

AlogP: 4.16

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.86

CX Basic pKa:

CX LogP: 4.12

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: 0.48

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