4-(but-2-yn-1-ylselanyl)benzenesulfonamide

ID: ALA4161324

PubChem CID: 134159783

Max Phase: Preclinical

Molecular Formula: C10H11NO2SSe

Molecular Weight: 288.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC#CC[Se]c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C10H11NO2SSe/c1-2-3-8-15-10-6-4-9(5-7-10)14(11,12)13/h4-7H,8H2,1H3,(H2,11,12,13)

Standard InChI Key:  SYXVSYLKIVCGJW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   43.0305   -1.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8477   -1.8490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   43.4391   -1.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1488   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1476   -3.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8557   -4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5653   -3.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5625   -3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8539   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5579   -1.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8555   -5.1246    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   44.5631   -5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5629   -6.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5658   -7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5687   -7.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9  2  1  0
  2 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  3  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4161324

   ---

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: 288.23

Molecular Weight (Monoisotopic): 288.9676

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References

1. Angeli A, di Cesare Mannelli L, Trallori E, Peat TS, Ghelardini C, Carta F, Supuran CT..  (2018)  Design, Synthesis, and X-ray of Selenides as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology.,  9  (5): [PMID:29795760] [10.1021/acsmedchemlett.8b00076]

Source

Source(1):

• Scientific Literature