3-((trifluoromethyl)selanyl)propyl 2-(6-methoxynaphthalen-2-yl)propanoate

ID: ALA4857144

PubChem CID: 164611408

Max Phase: Preclinical

Molecular Formula: C18H19F3O3Se

Molecular Weight: 419.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc(C(C)C(=O)OCCC[Se]C(F)(F)F)ccc2c1

Standard InChI:  InChI=1S/C18H19F3O3Se/c1-12(17(22)24-8-3-9-25-18(19,20)21)13-4-5-15-11-16(23-2)7-6-14(15)10-13/h4-7,10-12H,3,8-9H2,1-2H3

Standard InChI Key:  HGXYATSOEPBKGH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   37.2936  -11.8947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.4764  -11.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8850  -12.6024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.4990  -12.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2108  -11.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9227  -12.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2108  -11.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7872  -11.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7921  -11.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0811  -10.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0825  -12.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4990  -13.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6345  -11.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3464  -12.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0541  -11.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7659  -12.3033    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   29.3750  -11.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3739  -11.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6603  -10.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9473  -11.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9525  -11.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6667  -12.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2379  -10.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2343   -9.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4798  -11.0775    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 18  2  0
 17 11  2  0
 11  8  1  0
  4 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
  2 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857144

   ---

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: 419.30

Molecular Weight (Monoisotopic): 420.0452

AlogP: ┄

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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