ID: ALA5177265

Max Phase: Preclinical

Molecular Formula: C17H14N2O4

Molecular Weight: 310.31

Representations

Canonical SMILES:  CC(=O)Nc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1

Standard InChI:  InChI=1S/C17H14N2O4/c1-12(20)18-15-8-6-14(7-9-15)17(21)10-5-13-3-2-4-16(11-13)19(22)23/h2-11H,1H3,(H,18,20)/b10-5+

Standard InChI Key:  AGAPVUAAUIDWSP-BJMVGYQFSA-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: 310.31

Molecular Weight (Monoisotopic): 310.0954

AlogP: 3.45

#Rotatable Bonds: 5

Polar Surface Area: 89.31

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.80

CX Basic pKa:

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.40

Np Likeness Score: -1.14

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