2-Selenoxo-5-(3-thiophen-2-yl-allylidene)-dihydropyrimidine-4,6-dione

ID: ALA4171596

PubChem CID: 145949635

Max Phase: Preclinical

Molecular Formula: C11H8N2O2SSe

Molecular Weight: 311.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=[Se])NC(=O)C1=C/C=C/c1cccs1

Standard InChI:  InChI=1S/C11H8N2O2SSe/c14-9-8(10(15)13-11(17)12-9)5-1-3-7-4-2-6-16-7/h1-6H,(H2,12,13,14,15,17)/b3-1+

Standard InChI Key:  MWPDFCXHHHEYIB-HNQUOIGGSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   10.2002  -12.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924  -12.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7805  -12.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7805  -11.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924  -11.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002  -11.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728  -12.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924  -10.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728  -11.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650  -11.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531  -11.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453  -11.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602  -12.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0584  -12.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509  -11.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985  -11.1659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080  -12.7239    0.0000 Se  0  0  0  0  0  2  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
  9 10  1  0
 10 11  2  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 12 16  1  0
 11 12  1  0
  4  9  2  0
  1 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4171596

   ---

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: 311.22

Molecular Weight (Monoisotopic): 311.9472

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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