3-((trifluoromethyl)selanyl)propyl 2-((3-(trifluoromethyl)phenyl)amino)benzoate

ID: ALA4854373

PubChem CID: 164614563

Max Phase: Preclinical

Molecular Formula: C18H15F6NO2Se

Molecular Weight: 470.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OCCC[Se]C(F)(F)F)c1ccccc1Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C18H15F6NO2Se/c19-17(20,21)12-5-3-6-13(11-12)25-15-8-2-1-7-14(15)16(26)27-9-4-10-28-18(22,23)24/h1-3,5-8,11,25H,4,9-10H2

Standard InChI Key:  ZWSMDEAXPZKYRO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.7002  -16.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6513  -13.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6278  -13.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8505  -17.4489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.6697  -17.4656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0682  -13.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0163  -15.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9963  -16.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4222  -16.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4351  -15.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7522  -14.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7362  -15.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5769  -16.3175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0524  -13.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2752  -16.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3720  -12.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7861  -12.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6316  -12.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5005  -13.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7861  -11.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9212  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2109  -12.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0523  -12.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3420  -13.0925    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   23.7593  -13.0940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6378  -11.9731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.4550  -11.9731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0
 17  3  1  0
 16  6  1  0
  5 16  1  0
  3  4  2  0
 10 11  2  0
 12 13  1  0
  2 10  1  0
 11 13  1  0
  9  2  2  0
 16 14  1  0
 15  7  1  0
 15 12  1  0
 13  8  2  0
  8  9  1  0
  4  1  1  0
  9 16  1  0
  7 17  2  0
  7 18  1  0
 18 21  2  0
 22 19  1  0
 23 22  1  0
 18 20  1  0
 19 25  1  0
 25 24  1  0
 20 23  1  0
 24 26  1  0
 24 27  1  0
 24 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4854373

   ---

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: 470.27

Molecular Weight (Monoisotopic): 471.0172

AlogP: ┄

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HBA: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

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