1-[dibromo(butyl)-{4}-selanyl]-2-[(1S)-1-methoxyethyl]benzene

ID: ALA1684177

PubChem CID: 49817629

Max Phase: Preclinical

Molecular Formula: C13H20Br2OSe

Molecular Weight: 431.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[Se](Br)(Br)c1ccccc1[C@H](C)OC

Standard InChI:  InChI=1S/C13H20Br2OSe/c1-4-5-10-17(14,15)13-9-7-6-8-12(13)11(2)16-3/h6-9,11H,4-5,10H2,1-3H3/t11-/m0/s1

Standard InChI Key:  REJFZJHLCKSBFN-NSHDSACASA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.5028   -5.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016   -6.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -7.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329   -6.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146   -5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429   -5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -7.0090    0.0000 Se  0  0  0  0  0  4  0  0  0  0  0  0
    6.2292   -7.7208    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.0542   -7.7208    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -6.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521   -5.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7873   -6.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049   -6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688   -5.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437   -4.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  7 12  1  0
 12 16  1  0
  3  4  2  0
  7 17  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA1684177

   1-[dibromo(butyl)-lambda4-selanyl]-2-[(1S)-1-methoxyethyl]benzene

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: 431.07

Molecular Weight (Monoisotopic): 429.9046

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References

1. Piovan L, Alves MF, Juliano L, Brömme D, Cunha RL, Andrade LH..  (2011)  Structure-activity relationships of hypervalent organochalcogenanes as inhibitors of cysteine cathepsins V and S.,  19  (6): [PMID:21345684] [10.1016/j.bmc.2011.01.054]

Source

Source(1):

• Scientific Literature