5-(3-Phenyl-allylidene)-2-selenoxo-dihydro-pyrimidine-4,6-dione

ID: ALA4164388

PubChem CID: 145960050

Max Phase: Preclinical

Molecular Formula: C13H10N2O2Se

Molecular Weight: 305.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=[Se])NC(=O)C1=C/C=C/c1ccccc1

Standard InChI:  InChI=1S/C13H10N2O2Se/c16-11-10(12(17)15-13(18)14-11)8-4-7-9-5-2-1-3-6-9/h1-8H,(H2,14,15,16,17,18)/b7-4+

Standard InChI Key:  PSXRNOYSPUSCPT-QPJJXVBHSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   12.1071   -4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8149   -3.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227   -4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5227   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8149   -5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -5.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2346   -3.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8149   -6.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3994   -3.8712    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   14.2346   -5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9424   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6501   -5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3579   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3579   -4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0698   -3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7776   -4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7776   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0698   -5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  3  7  2  0
  5  8  2  0
  1  9  2  0
 10 11  1  0
 11 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 12 13  1  0
  4 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4164388

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 305.19

Molecular Weight (Monoisotopic): 305.9907

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References

1. Ramisetti SR, Pandey MK, Lee SY, Karelia D, Narayan S, Amin S, Sharma AK..  (2018)  Design and synthesis of novel thiobarbituric acid derivatives targeting both wild-type and BRAF-mutated melanoma cells.,  143  [PMID:29133035] [10.1016/j.ejmech.2017.11.006]

Source

Source(1):

• Scientific Literature