Se-(Cyanomethyl)-2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)ethaneselenoate

ID: ALA5269305

Chembl Id: CHEMBL5269305

Max Phase: Preclinical

Molecular Formula: C21H17ClN2O3Se

Molecular Weight: 459.79

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CC(=O)[Se]CC#N)c(C)n2C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C21H17ClN2O3Se/c1-13-17(12-20(25)28-10-9-23)18-11-16(27-2)7-8-19(18)24(13)21(26)14-3-5-15(22)6-4-14/h3-8,11H,10,12H2,1-2H3

Standard InChI Key:  WHILEXLKSNUWMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269305

   ---

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: 459.79

Molecular Weight (Monoisotopic): 460.0093

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