ID: ALA5280258

Max Phase: Preclinical

Molecular Formula: C21H17BrO3Se

Molecular Weight: 476.23

Representations

Canonical SMILES:  CC1(C)OC2=C(CC1[Se]c1cccc(Br)c1)C(=O)C(=O)c1ccccc12

Standard InChI:  InChI=1S/C21H17BrO3Se/c1-21(2)17(26-13-7-5-6-12(22)10-13)11-16-19(24)18(23)14-8-3-4-9-15(14)20(16)25-21/h3-10,17H,11H2,1-2H3

Standard InChI Key:  LZXQNYHHMYZFKC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 476.23

Molecular Weight (Monoisotopic): 475.9526

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. Alcolea V, Pérez-Silanes S..  (2020)  Selenium as an interesting option for the treatment of Chagas disease: A review.,  206  [PMID:32810750] [10.1016/j.ejmech.2020.112673]

Source

Source(1):

• Scientific Literature