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

ID: ALA1684175

PubChem CID: 49817628

Max Phase: Preclinical

Molecular Formula: C13H20Cl2OSe

Molecular Weight: 342.17

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H20Cl2OSe/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:  QDWYDLKXZPLGDM-LLVKDONJSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   12.6735    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3872   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1036    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1008    1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3854    1.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8137    1.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8188   -0.0966    0.0000 Se  0  0  0  0  0  4  0  0  0  0  0  0
   14.4000   -0.8083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.2250   -0.8083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5291    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5228    1.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2467   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9580    0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6756   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2396    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8144    2.3855    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:

   

   ALA1684175

   1-[butyl(dichloro)-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: 342.17

Molecular Weight (Monoisotopic): 342.0056

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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