SID17512920

ID: ALA1578953

Chembl Id: CHEMBL1578953

PubChem CID: 6066314

Max Phase: Preclinical

Molecular Formula: C15H13NO3

Molecular Weight: 255.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1

Standard InChI:  InChI=1S/C15H13NO3/c1-11(17)16-13-6-4-12(5-7-13)15(18)9-8-14-3-2-10-19-14/h2-10H,1H3,(H,16,17)/b9-8+

Standard InChI Key:  ZMOHIPHNIXDSOW-CMDGGOBGSA-N

Alternative Forms

1. Parent:

   

   ALA1578953

   N-[4-((E)-3-Furan-2-yl-acryloyl)-phenyl]-acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 255.27

Molecular Weight (Monoisotopic): 255.0895

AlogP: 3.13

#Rotatable Bonds: 4

Polar Surface Area: 59.31

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.80

CX Basic pKa: ┄

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.07

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays