Se-(Cyanomethyl)-2-hydroxybenzoselenoate

ID: ALA5265819

Chembl Id: CHEMBL5265819

Max Phase: Preclinical

Molecular Formula: C9H7NO2Se

Molecular Weight: 240.12

Names and Identifiers

Canonical SMILES:  N#CC[Se]C(=O)c1ccccc1O

Standard InChI:  InChI=1S/C9H7NO2Se/c10-5-6-13-9(12)7-3-1-2-4-8(7)11/h1-4,11H,6H2

Standard InChI Key:  ZYYWNZCMMZHPDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5265819

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 240.12

Molecular Weight (Monoisotopic): 240.9642

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. Ramos-Inza S, Encío I, Raza A, Sharma AK, Sanmartín C, Plano D..  (2022)  Design, synthesis and anticancer evaluation of novel Se-NSAID hybrid molecules: Identification of a Se-indomethacin analog as a potential therapeutic for breast cancer.,  244  [PMID:36257283] [10.1016/j.ejmech.2022.114839]

Source

Source(1):

• Scientific Literature