ID: ALA4161289

Max Phase: Preclinical

Molecular Formula: C12H12N2O4S2Se2

Molecular Weight: 470.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc([Se][Se]c2ccc(S(N)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C12H12N2O4S2Se2/c13-19(15,16)9-1-5-11(6-2-9)21-22-12-7-3-10(4-8-12)20(14,17)18/h1-8H,(H2,13,15,16)(H2,14,17,18)

Standard InChI Key:  HSNPAACMOXRSQS-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: 470.29

Molecular Weight (Monoisotopic): 471.8569

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, Tanini D, Capperucci A, Supuran CT..  (2017)  Synthesis of Novel Selenides Bearing Benzenesulfonamide Moieties as Carbonic Anhydrase I, II, IV, VII, and IX Inhibitors.,  8  (12): [PMID:29259736] [10.1021/acsmedchemlett.7b00387]

2. 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