3-Selenocyanatopropyl 2-acetoxybenzoate

ID: ALA4866714

PubChem CID: 164619663

Max Phase: Preclinical

Molecular Formula: C13H13NO4Se

Molecular Weight: 326.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccccc1C(=O)OCCC[Se]C#N

Standard InChI:  InChI=1S/C13H13NO4Se/c1-10(15)18-12-6-3-2-5-11(12)13(16)17-7-4-8-19-9-14/h2-3,5-6H,4,7-8H2,1H3

Standard InChI Key:  OLJIQNKOCNNNOK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   35.1536  -25.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8654  -26.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1536  -24.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5772  -25.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2891  -26.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9968  -25.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7086  -26.1212    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   39.4204  -25.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1288  -25.2967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3580  -26.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6702  -25.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9386  -26.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8944  -26.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5878  -27.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3166  -26.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0030  -27.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9622  -28.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6486  -28.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2349  -28.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  1 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4866714

   ---

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: 326.21

Molecular Weight (Monoisotopic): 327.0010

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