ID: ALA4175369

Max Phase: Preclinical

Molecular Formula: C9H9NO2SSe

Molecular Weight: 274.20

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H9NO2SSe/c1-2-7-14-9-5-3-8(4-6-9)13(10,11)12/h1,3-6H,7H2,(H2,10,11,12)

Standard InChI Key:  LTZWHTYUYWWLJU-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: 274.20

Molecular Weight (Monoisotopic): 274.9519

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. Berrino E, Milazzo L, Micheli L, Vullo D, Angeli A, Bozdag M, Nocentini A, Menicatti M, Bartolucci G, di Cesare Mannelli L, Ghelardini C, Supuran CT, Carta F..  (2019)  Synthesis and Evaluation of Carbonic Anhydrase Inhibitors with Carbon Monoxide Releasing Properties for the Management of Rheumatoid Arthritis.,  62  (15): [PMID:31287314] [10.1021/acs.jmedchem.9b00845]

Source

Source(1):

• Scientific Literature