4-((Naphthalen-2-yltellanyl)methyl)benzenesulfonamide

ID: ALA4482933

PubChem CID: 155539989

Max Phase: Preclinical

Molecular Formula: C17H15NO2STe

Molecular Weight: 424.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(C[Te]c2ccc3ccccc3c2)cc1

Standard InChI:  InChI=1S/C17H15NO2STe/c18-21(19,20)16-8-5-13(6-9-16)12-22-17-10-7-14-3-1-2-4-15(14)11-17/h1-11H,12H2,(H2,18,19,20)

Standard InChI Key:  KMTRVILICSAYCY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   37.3101   -2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7229   -2.8106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.1313   -2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7782   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4920   -5.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4891   -4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7764   -4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1953   -4.0508    0.0000 Te  0  0  0  0  0  2  0  0  0  0  0  0
   34.9004   -4.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6066   -4.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3142   -4.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0199   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0173   -3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3031   -2.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6003   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4368   -3.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0701   -5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0724   -4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3671   -4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6589   -4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6606   -5.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3666   -5.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
 17  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 18  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13  2  1  0
  2 16  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4482933

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 424.98

Molecular Weight (Monoisotopic): 426.9886

AlogP: ┄

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HBA: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Angeli A, Etxebeste-Mitxeltorena M, Sanmartín C, Espuelas S, Moreno E, Azqueta A, Parkkila S, Carta F, Supuran CT..  (2020)  Tellurides Bearing Sulfonamides as Novel Inhibitors of Leishmanial Carbonic Anhydrase with Potent Antileishmanial Activity.,  63  (8): [PMID:32223141] [10.1021/acs.jmedchem.0c00211]

2. Angeli A, Pinteala M, Maier SS, Toti A, Di Cesare Mannelli L, Ghelardini C, Selleri S, Carta F, Supuran CT..  (2021)  Tellurides bearing benzensulfonamide as carbonic anhydrase inhibitors with potent antitumor activity.,  45  [PMID:34052322] [10.1016/j.bmcl.2021.128147]

Source

Source(1):

• Scientific Literature