4-((2-hydroxyethyl)selanyl)benzenesulfonamide

ID: ALA4176433

PubChem CID: 145971467

Max Phase: Preclinical

Molecular Formula: C8H11NO3SSe

Molecular Weight: 280.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc([Se]CCO)cc1

Standard InChI:  InChI=1S/C8H11NO3SSe/c9-13(11,12)7-1-3-8(4-2-7)14-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12)

Standard InChI Key:  PHKYJIORMBYNFE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   13.6405   -2.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4577   -2.8313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0491   -2.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7588   -4.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7576   -4.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4657   -5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1753   -4.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1725   -4.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4639   -3.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1679   -2.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4655   -6.1068    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   15.1731   -6.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8809   -6.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5885   -6.5160    0.0000 O   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  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4176433

   ---

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: 280.21

Molecular Weight (Monoisotopic): 280.9625

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