Methyl-2-((2-(3-benzoylphenyl)propanoyl)selenyl)acetate

ID: ALA5289608

Chembl Id: CHEMBL5289608

Max Phase: Preclinical

Molecular Formula: C19H18O4Se

Molecular Weight: 389.31

Names and Identifiers

Canonical SMILES:  COC(=O)C[Se]C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C19H18O4Se/c1-13(19(22)24-12-17(20)23-2)15-9-6-10-16(11-15)18(21)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3

Standard InChI Key:  AQNUBGZUZQTLHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289608

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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: 389.31

Molecular Weight (Monoisotopic): 390.0370

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