ID: ALA4161665

Max Phase: Preclinical

Molecular Formula: C13H13NO2SSe

Molecular Weight: 326.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(C[Se]c2ccccc2)cc1

Standard InChI:  InChI=1S/C13H13NO2SSe/c14-17(15,16)12-8-6-11(7-9-12)10-18-13-4-2-1-3-5-13/h1-9H,10H2,(H2,14,15,16)

Standard InChI Key:  IZFQLLOHBXEILG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 326.28

Molecular Weight (Monoisotopic): 326.9832

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]

2. Angeli A, di Cesare Mannelli L, Lucarini E, Peat TS, Ghelardini C, Supuran CT..  (2018)  Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects.,  154  [PMID:29803994] [10.1016/j.ejmech.2018.05.026]

Source

Source(1):

• Scientific Literature