3-((trifluoromethyl)selanyl)propyl 2-acetoxybenzoate

ID: ALA4862585

PubChem CID: 164622133

Max Phase: Preclinical

Molecular Formula: C13H13F3O4Se

Molecular Weight: 369.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccccc1C(=O)OCCC[Se]C(F)(F)F

Standard InChI:  InChI=1S/C13H13F3O4Se/c1-19-11(17)9-5-2-3-6-10(9)12(18)20-7-4-8-21-13(14,15)16/h2-3,5-6H,4,7-8H2,1H3

Standard InChI Key:  HLFQIZUGKPGBRR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   37.8343  -18.0277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   38.2470  -18.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6554  -18.0252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.2696  -19.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9814  -18.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6933  -19.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9814  -17.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4051  -18.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1169  -19.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8246  -18.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5365  -19.1462    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   38.9550  -19.1480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.5603  -18.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8489  -19.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8464  -19.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5612  -20.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2696  -19.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9776  -20.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9782  -21.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6850  -19.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3930  -20.3695    0.0000 C   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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  2 12  1  0
  4 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  4  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4862585

   ---

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: 369.20

Molecular Weight (Monoisotopic): 369.9931

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

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