ID: ALA5202538

Max Phase: Preclinical

Molecular Formula: C22H17NO2

Molecular Weight: 327.38

Representations

Canonical SMILES:  O=C(/C=C/c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H17NO2/c24-21(16-11-17-7-3-1-4-8-17)18-12-14-20(15-13-18)23-22(25)19-9-5-2-6-10-19/h1-16H,(H,23,25)/b16-11+

Standard InChI Key:  ZBWAFFWEARHYGC-LFIBNONCSA-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: 327.38

Molecular Weight (Monoisotopic): 327.1259

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -0.69

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