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

ID: ALA1684178

PubChem CID: 49817630

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-/m1/s1

Standard InChI Key:  REJFZJHLCKSBFN-LLVKDONJSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   13.3277   -5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3266   -6.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0414   -6.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7578   -6.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7550   -5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0396   -5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4679   -5.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4730   -6.8716    0.0000 Se  0  0  0  0  0  4  0  0  0  0  0  0
   15.0542   -7.5834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.8792   -7.5834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.1833   -6.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1770   -5.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9009   -6.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6122   -6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3298   -6.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8938   -5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4686   -4.3895    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  1
M  END

Alternative Forms

1. Parent:

   

   ALA1684178

   1-[dibromo(butyl)-lambda4-selanyl]-2-[(1R)-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