3-((trifluoromethyl)selanyl)propyl 2-(1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate

ID: ALA4863739

PubChem CID: 164622178

Max Phase: Preclinical

Molecular Formula: C22H28F3NO3Se

Molecular Weight: 490.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cccc2c3c([nH]c12)C(CC)(CCC(=O)OCCC[Se]C(F)(F)F)OCC3

Standard InChI:  InChI=1S/C22H28F3NO3Se/c1-3-15-7-5-8-16-17-10-13-29-21(4-2,20(17)26-19(15)16)11-9-18(27)28-12-6-14-30-22(23,24)25/h5,7-8,26H,3-4,6,9-14H2,1-2H3

Standard InChI Key:  RMSQCVNGBODKFJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   22.9144   -7.7303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1290   -8.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7079   -7.9407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   -8.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8634   -8.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5752   -8.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8634   -7.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1516   -9.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2871   -8.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9989   -8.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7066   -8.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4184   -8.9354    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   17.4438  -10.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7414   -9.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0358  -10.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0316  -10.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4509  -10.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7429  -11.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0559  -11.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474  -10.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8544  -10.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7218  -12.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9112  -12.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4289  -12.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7560  -13.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5701  -13.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0489  -13.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8613  -13.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1916  -13.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8370   -8.9372    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
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  2  1  0
  8 13  1  0
 13 14  1  0
 13 17  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 17 18  2  0
 18 23  1  0
 22 19  1  0
 19 17  1  0
 13 20  1  0
 20 21  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 27 28  1  0
 28 29  1  0
  2 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863739

   ---

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: 490.42

Molecular Weight (Monoisotopic): 491.1186

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

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CX LogD: ┄

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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