3-((trifluoromethyl)selanyl)propyl (Z)-2-(5-fluoro-2-methyl-1-(4-(methylsulfinyl)benzylidene)-1H-inden-3-yl)acetate

ID: ALA4874223

PubChem CID: 164627865

Max Phase: Preclinical

Molecular Formula: C24H22F4O3SSe

Molecular Weight: 545.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(CC(=O)OCCC[Se]C(F)(F)F)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1

Standard InChI:  InChI=1S/C24H22F4O3SSe/c1-15-20(12-16-4-7-18(8-5-16)32(2)30)19-9-6-17(25)13-22(19)21(15)14-23(29)31-10-3-11-33-24(26,27)28/h4-9,12-13H,3,10-11,14H2,1-2H3/b20-12-

Standard InChI Key:  IZIOPSTWSRBKDZ-NDENLUEZSA-N

Molfile:  

 
     RDKit          2D

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   18.8037  -16.4222    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2164  -17.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9508  -16.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2389  -18.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3703  -17.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0822  -17.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940  -17.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5058  -17.5407    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
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   12.7944  -18.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3488  -20.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6813  -21.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0515  -19.1141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1967  -21.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5286  -22.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3458  -22.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8299  -21.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953  -21.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6778  -23.2926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1972  -23.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4905  -23.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9243  -17.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
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  5  6  1  0
  5  7  2  0
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  8 13  2  0
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 13 21  1  0
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 19 24  1  0
 23 25  2  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 29 23  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
  2 33  1  0
M  CHG  2  30   1  32  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4874223

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 545.46

Molecular Weight (Monoisotopic): 546.0391

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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Np Likeness Score: ┄

References

1. He X, Nie Y, Zhong M, Li S, Li X, Guo Y, Liu Z, Gao Y, Ding F, Wen D, Zhang Y..  (2021)  New organoselenides (NSAIDs-Se derivatives) as potential anticancer agents: Synthesis, biological evaluation and in silico calculations.,  218  [PMID:33799070] [10.1016/j.ejmech.2021.113384]

Source

Source(1):

• Scientific Literature