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

ID: ALA4074200

PubChem CID: 137640636

Max Phase: Preclinical

Molecular Formula: C15H14BrN3O2Se

Molecular Weight: 346.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.N=C(N)[Se]CCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C15H13N3O2Se.BrH/c16-15(17)21-8-7-18-13(19)10-5-1-3-9-4-2-6-11(12(9)10)14(18)20;/h1-6H,7-8H2,(H3,16,17);1H

Standard InChI Key:  BCYQZZRCFICSOM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.2000  -11.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7916   -9.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5056   -9.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5131  -10.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068  -10.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0964  -10.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3869  -10.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753  -10.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637   -9.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3723   -9.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884   -9.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105  -11.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8143  -11.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821   -8.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2254  -10.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2100   -9.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9260   -9.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6313   -9.0201    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   14.3405   -9.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0459   -9.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3444  -10.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  1  0
  6 11  2  0
 12 13  2  0
 13 14  1  0
  5 14  2  0
  7 12  1  0
  2 15  2  0
  4 16  2  0
 17 18  1  0
  3 17  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
M  END

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: 346.25

Molecular Weight (Monoisotopic): 347.0173

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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