ID: ALA5196181

Max Phase: Preclinical

Molecular Formula: C14H13F3O3S

Molecular Weight: 318.32

Representations

Canonical SMILES:  CC(=O)c1ccc(/C(=C\C(F)(F)F)S(=O)(=O)C2CC2)cc1

Standard InChI:  InChI=1S/C14H13F3O3S/c1-9(18)10-2-4-11(5-3-10)13(8-14(15,16)17)21(19,20)12-6-7-12/h2-5,8,12H,6-7H2,1H3/b13-8+

Standard InChI Key:  QAPRSSWAEJUSBW-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: 318.32

Molecular Weight (Monoisotopic): 318.0537

AlogP: 3.37

#Rotatable Bonds: 4

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.18

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.37

References

1. Zhang J, Wang X, Chen Q, Liu J, Zhou W, Wu J..  (2022)  (E)-β-Trifluoromethyl vinylsulfones as antitumor agents: Synthesis and biological evaluations.,  232  [PMID:35189568] [10.1016/j.ejmech.2022.114197]

Source

Source(1):

• Scientific Literature