ID: ALA4789024

Max Phase: Preclinical

Molecular Formula: C17H12O2S

Molecular Weight: 280.35

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(O)c2ccccc12)c1cccs1

Standard InChI:  InChI=1S/C17H12O2S/c18-15-9-7-12(13-4-1-2-5-14(13)15)8-10-16(19)17-6-3-11-20-17/h1-11,18H/b10-8+

Standard InChI Key:  BNPNMMKPWORVFJ-CSKARUKUSA-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: 280.35

Molecular Weight (Monoisotopic): 280.0558

AlogP: 4.50

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.67

CX Basic pKa:

CX LogP: 4.49

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -0.51

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