2-(6-Isoselenocyanato-hexyl)-benzo[de]isoquinoline-1,3-dione

ID: ALA4084498

PubChem CID: 137646117

Max Phase: Preclinical

Molecular Formula: C19H18N2O2Se

Molecular Weight: 385.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN=C=[Se]

Standard InChI:  InChI=1S/C19H18N2O2Se/c22-18-15-9-5-7-14-8-6-10-16(17(14)15)19(23)21(18)12-4-2-1-3-11-20-13-24/h5-10H,1-4,11-12H2

Standard InChI Key:  IYUNFMHQMGDFMD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.6529   -9.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6529   -9.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9395   -8.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307   -9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307   -9.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5211  -10.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5211  -11.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2300  -11.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9391  -11.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9391  -10.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120   -9.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120   -9.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621  -10.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9395   -7.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   -8.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0709   -9.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7800   -8.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4932   -9.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2023   -8.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9114   -9.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6205   -8.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3295   -9.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0428   -9.5177    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
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  2  0
 23 24  2  0
 21 22  1  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4084498

   ---

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: 385.32

Molecular Weight (Monoisotopic): 386.0533

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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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