4,4'-diselanediyldibenzenesulfonamide

ID: ALA4161289

PubChem CID: 119082247

Max Phase: Preclinical

Molecular Formula: C12H12N2O4S2Se2

Molecular Weight: 470.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc([Se][Se]c2ccc(S(N)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C12H12N2O4S2Se2/c13-19(15,16)9-1-5-11(6-2-9)21-22-12-7-3-10(4-8-12)20(14,17)18/h1-8H,(H2,13,15,16)(H2,14,17,18)

Standard InChI Key:  HSNPAACMOXRSQS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.2333   -5.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   -4.3501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -4.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3576   -2.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1748   -2.2989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -1.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -3.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748   -4.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925   -4.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8896   -3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851   -1.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -5.5744    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    8.4748   -5.9829    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    7.7672   -5.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7699   -4.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0631   -4.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3568   -5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641   -5.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453   -3.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  2  0
  6  5  2  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12  5  1  0
  5 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19  2  1  0
  2 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4161289

   ---

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: 470.29

Molecular Weight (Monoisotopic): 471.8569

AlogP: ┄

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HBA: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Angeli A, Tanini D, Capperucci A, Supuran CT..  (2017)  Synthesis of Novel Selenides Bearing Benzenesulfonamide Moieties as Carbonic Anhydrase I, II, IV, VII, and IX Inhibitors.,  8  (12): [PMID:29259736] [10.1021/acsmedchemlett.7b00387]

2. 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