3-((trifluoromethyl)selanyl)propyl 2-(4-isobutylphenyl)propanoate

ID: ALA4878317

PubChem CID: 164626048

Max Phase: Preclinical

Molecular Formula: C17H23F3O2Se

Molecular Weight: 395.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Cc1ccc(C(C)C(=O)OCCC[Se]C(F)(F)F)cc1

Standard InChI:  InChI=1S/C17H23F3O2Se/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(21)22-9-4-10-23-17(18,19)20/h5-8,12-13H,4,9-11H2,1-3H3

Standard InChI Key:  DNQCOVNZVWFKOV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   25.1266   -5.1301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.3383   -4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5501   -5.7076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3608   -5.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0727   -4.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7845   -5.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0727   -4.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6490   -4.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6539   -4.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9429   -3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2301   -4.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2327   -4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9443   -5.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3608   -6.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4963   -4.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2082   -5.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9159   -4.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6277   -5.3324    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   16.5219   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5208   -2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8084   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2279   -2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3416   -4.1066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  4 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
 11 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  2 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878317

   ---

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: 395.32

Molecular Weight (Monoisotopic): 396.0815

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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