ID: ALA4764053

Max Phase: Preclinical

Molecular Formula: C17H15NO2

Molecular Weight: 265.31

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1/C=C/C=C/C(=O)c1cccnc1

Standard InChI:  InChI=1S/C17H15NO2/c1-20-17-11-5-3-8-14(17)7-2-4-10-16(19)15-9-6-12-18-13-15/h2-13H,1H3/b7-2+,10-4+

Standard InChI Key:  HJXRBRYSAKMACM-YZDOREHGSA-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: 265.31

Molecular Weight (Monoisotopic): 265.1103

AlogP: 3.54

#Rotatable Bonds: 5

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.77

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.47

Np Likeness Score: -0.25

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