4-(isopropylselanyl)benzenesulfonamide

ID: ALA4165154

PubChem CID: 145961631

Max Phase: Preclinical

Molecular Formula: C9H13NO2SSe

Molecular Weight: 278.24

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H13NO2SSe/c1-7(2)14-9-5-3-8(4-6-9)13(10,11)12/h3-7H,1-2H3,(H2,10,11,12)

Standard InChI Key:  GSQNBGBEJADUSC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   30.3723   -2.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1895   -2.9964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.7809   -2.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4905   -4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4894   -5.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1974   -5.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9071   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9043   -4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1957   -3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8997   -2.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1972   -6.2719    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   30.4894   -6.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4892   -7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7818   -6.2716    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
 12 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4165154

   ---

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: 278.24

Molecular Weight (Monoisotopic): 278.9832

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. 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