ID: ALA5170692

Max Phase: Preclinical

Molecular Formula: C20H15NO2S

Molecular Weight: 333.41

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)c1ccc(NC(=O)c2cccs2)cc1

Standard InChI:  InChI=1S/C20H15NO2S/c22-18(13-8-15-5-2-1-3-6-15)16-9-11-17(12-10-16)21-20(23)19-7-4-14-24-19/h1-14H,(H,21,23)/b13-8+

Standard InChI Key:  VENPPLQAZQTPHS-MDWZMJQESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 333.41

Molecular Weight (Monoisotopic): 333.0823

AlogP: 4.90

#Rotatable Bonds: 5

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.33

References

1. Chitre S, Ray AM, Stevens M, Doud EH, Liechty H, Washburn A, Tepper K, Sivinski J, O'Hagan HM, Georgiadis MM, Chapman E, Johnson SM..  (2022)  Bis-aryl-α,β-unsaturated ketone (ABK) chaperonin inhibitors exhibit selective cytotoxicity to colorectal cancer cells that correlates with levels of aberrant HSP60 in the cytosol.,  75  [PMID:36356534] [10.1016/j.bmc.2022.117072]

Source

Source(1):

• Scientific Literature