ID: ALA4780290

Max Phase: Preclinical

Molecular Formula: C19H18O4

Molecular Weight: 310.35

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)/C=C/c2ccc(O)cc2OC)cc1

Standard InChI:  InChI=1S/C19H18O4/c1-22-18-11-4-14(5-12-18)3-8-16(20)9-6-15-7-10-17(21)13-19(15)23-2/h3-13,21H,1-2H3/b8-3+,9-6+

Standard InChI Key:  QUHXNRWSZSZFQO-WKALFTOFSA-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: 310.35

Molecular Weight (Monoisotopic): 310.1205

AlogP: 3.71

#Rotatable Bonds: 6

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: 9.11

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: 0.50

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