2-(4-Isoselenocyanato-butyl)-benzo[de]isoquinoline-1,3-dione

ID: ALA4062822

PubChem CID: 137634594

Max Phase: Preclinical

Molecular Formula: C17H14N2O2Se

Molecular Weight: 357.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1CCCCN=C=[Se]

Standard InChI:  InChI=1S/C17H14N2O2Se/c20-16-13-7-3-5-12-6-4-8-14(15(12)13)17(21)19(16)10-2-1-9-18-11-22/h3-8H,1-2,9-10H2

Standard InChI Key:  QIKAEGLEKPPHNZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.2001  -10.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084  -10.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150  -11.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054  -11.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940  -11.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7877  -11.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756  -11.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689  -10.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7787  -10.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4911  -10.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905  -12.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027  -13.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120  -12.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1934   -9.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276  -11.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181  -10.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3304  -10.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0362  -10.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458  -10.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4516  -10.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1612  -10.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8634  -10.9867    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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  2  0
 12 13  1  0
  4 13  2  0
  6 11  1  0
  1 14  2  0
  3 15  2  0
 16 17  1  0
  2 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4062822

   ---

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: 357.27

Molecular Weight (Monoisotopic): 358.0220

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References

1. Karelia DN, Sk UH, Singh P, Gowda ASP, Pandey MK, Ramisetti SR, Amin S, Sharma AK..  (2017)  Design, synthesis, and identification of a novel napthalamide-isoselenocyanate compound NISC-6 as a dual Topoisomerase-IIα and Akt pathway inhibitor, and evaluation of its anti-melanoma activity.,  135  [PMID:28458134] [10.1016/j.ejmech.2017.04.052]

Source

Source(1):

• Scientific Literature