2-(2-methyl-1,4-dihydroindeno[1,2-b]pyrrol-3-yl)-5-phenyl-1,3,4-selenadiazole

ID: ALA5177299

PubChem CID: 168277390

Max Phase: Preclinical

Molecular Formula: C20H15N3Se

Molecular Weight: 376.32

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2c(c1-c1nnc(-c3ccccc3)[se]1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C20H15N3Se/c1-12-17(16-11-14-9-5-6-10-15(14)18(16)21-12)20-23-22-19(24-20)13-7-3-2-4-8-13/h2-10,21H,11H2,1H3

Standard InChI Key:  OMPUQWVKAVLZIW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.9807    0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9807   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -1.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    1.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    0.0036    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    2.3335    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  7  8  1  0
  9  8  2  0
  4  9  1  0
  8 10  1  0
 10 11  2  0
 12 11  1  0
  9 12  1  0
 10 13  1  0
 14 13  2  0
 14 15  1  0
 15 16  2  0
 17 16  1  0
 13 17  1  0
 18 16  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 22 21  1  0
 18 23  1  0
 23 22  2  0
 11 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5177299

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.32

Molecular Weight (Monoisotopic): 377.0431

AlogP: ┄

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References

1. Zoroddu S, Corona P, Sanna L, Borghi F, Bordoni V, Asproni B, Pinna GA, Bagella L, Murineddu G..  (2022)  Novel 1,3,4-oxadiazole chalcogen analogues: Synthesis and cytotoxic activity.,  238  [PMID:35576700] [10.1016/j.ejmech.2022.114440]

Source

Source(1):

• Scientific Literature