ID: ALA4163634

Max Phase: Preclinical

Molecular Formula: C9H13NO3SSe

Molecular Weight: 294.23

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H13NO3SSe/c1-13-6-7-15-9-4-2-8(3-5-9)14(10,11)12/h2-5H,6-7H2,1H3,(H2,10,11,12)

Standard InChI Key:  WKTOCKPZCRWEKV-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: 294.23

Molecular Weight (Monoisotopic): 294.9781

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