2-Benzyl-1,2-benzisoselenazol-3(2H)-one

ID: ALA3920474

Chembl Id: CHEMBL3920474

PubChem CID: 13003166

Max Phase: Preclinical

Molecular Formula: C14H11NOSe

Molecular Weight: 288.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2[se]n1Cc1ccccc1

Standard InChI:  InChI=1S/C14H11NOSe/c16-14-12-8-4-5-9-13(12)17-15(14)10-11-6-2-1-3-7-11/h1-9H,10H2

Standard InChI Key:  NAOYSRBUEYWQNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3920474

   2-benzyl-1,2-benzisoselenazole-3(2H)-one

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: 288.21

Molecular Weight (Monoisotopic): 289.0006

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. Węglarz-Tomczak E, Burda-Grabowska M, Giurg M, Mucha A..  (2016)  Identification of methionine aminopeptidase 2 as a molecular target of the organoselenium drug ebselen and its derivatives/analogues: Synthesis, inhibitory activity and molecular modeling study.,  26  (21): [PMID:27692546] [10.1016/j.bmcl.2016.09.050]

2. Jin WB,Xu C,Cheng Q,Qi XL,Gao W,Zheng Z,Chan EWC,Leung YC,Chan TH,Wong KY,Chen S,Chan KF.  (2018)  Investigation of synergistic antimicrobial effects of the drug combinations of meropenem and 1,2-benzisoselenazol-3(2H)-one derivatives on carbapenem-resistant Enterobacteriaceae producing NDM-1.,  155  [PMID:29894943] [10.1016/j.ejmech.2018.06.007]

3. Wen W, Cao H, Huang Y, Tu J, Wan C, Wan J, Han X, Chen H, Liu J, Rao L, Su C, Peng C, Sheng C, Ren Y..  (2022)  Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis.,  65  (3.0): [PMID:35099959] [10.1021/acs.jmedchem.1c02102]

4. Chuai H, Zhang SQ, Bai H, Li J, Wang Y, Sun J, Wen E, Zhang J, Xin M..  (2021)  Small molecule selenium-containing compounds: Recent development and therapeutic applications.,  223  [PMID:34217061] [10.1016/j.ejmech.2021.113621]

Source

Source(1):

• Scientific Literature