(E)-1-(4-(3,3,3-Trifluoro-1-((4-fluorophenyl)sulfonyl)prop-1-en-1-yl)phenyflethan-1-one

ID: ALA5201698

PubChem CID: 168290657

Max Phase: Preclinical

Molecular Formula: C17H12F4O3S

Molecular Weight: 372.34

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H12F4O3S/c1-11(22)12-2-4-13(5-3-12)16(10-17(19,20)21)25(23,24)15-8-6-14(18)7-9-15/h2-10H,1H3/b16-10+

Standard InChI Key:  RASBBTMTHBNCBV-MHWRWJLKSA-N

Molfile:  

 
     RDKit          2D

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    1.4286   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4286   -1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -1.4433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5201698

   ---

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: 372.34

Molecular Weight (Monoisotopic): 372.0443

AlogP: 4.41

#Rotatable Bonds: 4

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -0.79

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