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

ID: ALA4081990

PubChem CID: 137648349

Max Phase: Preclinical

Molecular Formula: C15H13BrN4O4Se

Molecular Weight: 391.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.N=C(N)[Se]CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O

Standard InChI:  InChI=1S/C15H12N4O4Se.BrH/c16-15(17)24-5-4-18-13(20)10-3-1-2-8-6-9(19(22)23)7-11(12(8)10)14(18)21;/h1-3,6-7H,4-5H2,(H3,16,17);1H

Standard InChI Key:  PCAOPNHJGCDIEV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   12.7875   -9.9589    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.6678   -7.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3818   -7.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3893   -8.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830   -8.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9726   -8.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2631   -8.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -7.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2485   -7.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9646   -7.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2709   -9.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867  -10.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6905   -9.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6582   -6.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1016   -8.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8022   -7.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075   -7.3197    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   14.2167   -7.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9220   -7.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2206   -8.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945  -11.0377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7058  -11.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904  -11.4526    0.0000 O   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
 23 24  2  0
 23 25  1  0
 13 23  1  0
M  CHG  2  23   1  25  -1
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: 391.25

Molecular Weight (Monoisotopic): 392.0024

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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