2-(((2-Cyanoethyl)selenyl)carbonyl)phenyl acetate

ID: ALA5280731

Chembl Id: CHEMBL5280731

Max Phase: Preclinical

Molecular Formula: C12H11NO3Se

Molecular Weight: 296.18

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccccc1C(=O)[Se]CCC#N

Standard InChI:  InChI=1S/C12H11NO3Se/c1-9(14)16-11-6-3-2-5-10(11)12(15)17-8-4-7-13/h2-3,5-6H,4,8H2,1H3

Standard InChI Key:  OZEWOMRFIQDJHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280731

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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: 296.18

Molecular Weight (Monoisotopic): 296.9904

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