5-(4-Methylphenylselanyl)-1-(toluene-4-sulfonyl)-1H-tetrazole

ID: ALA2262042

PubChem CID: 76333880

Max Phase: Preclinical

Molecular Formula: C15H14N4O2SSe

Molecular Weight: 393.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc([Se]c2nnnn2S(=O)(=O)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C15H14N4O2SSe/c1-11-3-7-13(8-4-11)22(20,21)19-15(16-17-18-19)23-14-9-5-12(2)6-10-14/h3-10H,1-2H3

Standard InChI Key:  JYKBMUWWMBGWSB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   10.0030   -8.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0018   -9.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099  -10.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4195   -9.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4167   -8.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7081   -8.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7057   -7.6640    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   11.4123   -7.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1878   -7.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6696   -6.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1883   -6.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4107   -6.4408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4386   -8.2868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2556   -8.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6420   -9.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4582   -9.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8844   -8.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6735   -7.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6527   -8.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6663   -9.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7014   -8.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7097  -10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  9 10  1  0
  8  9  1  0
 10 11  2  0
 11 12  1  0
 12  8  2  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  2  0
 13 21  2  0
 17 22  1  0
  3 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262042

   5-(4-Methylphenylselanyl)-1-(toluene-4-sulfonyl)-1h-tetrazole

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: 393.33

Molecular Weight (Monoisotopic): 394.0003

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Yldrr Y, Us MF, Colak N, Ozkan H, Yavuz S, Disli A, Ozturk S, Turker L.  (2009)  The synthesis and investigation of the antimicrobial activity of some new phenylselanyl-1-(toluene-4-sulfonyl)-1H-tetrazole derivatives,  18  (2): [10.1007/s00044-008-9110-7]

Source

Source(1):

• Scientific Literature