ID: ALA5185585

Max Phase: Preclinical

Molecular Formula: C20H15NO3

Molecular Weight: 317.34

Representations

Canonical SMILES:  O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C20H15NO3/c22-19(13-12-18-7-4-14-24-18)15-8-10-17(11-9-15)21-20(23)16-5-2-1-3-6-16/h1-14H,(H,21,23)/b13-12+

Standard InChI Key:  RATBDDHMCZSNDB-OUKQBFOZSA-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: 317.34

Molecular Weight (Monoisotopic): 317.1052

AlogP: 4.43

#Rotatable Bonds: 5

Polar Surface Area: 59.31

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -1.08

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