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

ID: ALA4103398

PubChem CID: 137657599

Max Phase: Preclinical

Molecular Formula: C15H10N2O2Se

Molecular Weight: 329.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1CCN=C=[Se]

Standard InChI:  InChI=1S/C15H10N2O2Se/c18-14-11-5-1-3-10-4-2-6-12(13(10)11)15(19)17(14)8-7-16-9-20/h1-6H,7-8H2

Standard InChI Key:  LCVOCNLZFANUTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   10.6599   -9.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3682   -9.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3748  -10.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6652  -10.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9538  -10.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2476  -10.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354  -10.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288   -9.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2386   -9.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509   -9.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2503  -11.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625  -11.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718  -11.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6533   -8.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0875  -10.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779   -9.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902   -9.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5001   -9.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2084   -9.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208   -9.8433    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
 18 19  2  0
 19 20  2  0
 17 18  1  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4103398

   ---

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: 329.22

Molecular Weight (Monoisotopic): 329.9907

AlogP: ┄

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HBA: ┄

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#RO5 Violations: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

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