(E)-1-(4-(3,3,3-Trifluoro-1-((4-(trifluoromethyl)phenyl)sulfonyl)prop-1-en-1-yl)phenyl)ethan-1-one

ID: ALA5175105

PubChem CID: 168276926

Max Phase: Preclinical

Molecular Formula: C18H12F6O3S

Molecular Weight: 422.35

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(/C(=C\C(F)(F)F)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C18H12F6O3S/c1-11(25)12-2-4-13(5-3-12)16(10-17(19,20)21)28(26,27)15-8-6-14(7-9-15)18(22,23)24/h2-10H,1H3/b16-10+

Standard InChI Key:  DJMXZSCAXVFSCL-MHWRWJLKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5175105

   ---

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

Calculated Properties

Molecular Weight: 422.35

Molecular Weight (Monoisotopic): 422.0411

AlogP: 5.29

#Rotatable Bonds: 4

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.70

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