ID: ALA5271085

Max Phase: Preclinical

Molecular Formula: C22H20O4Se

Molecular Weight: 427.36

Representations

Canonical SMILES:  COc1cccc([Se]C2CC3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1

Standard InChI:  InChI=1S/C22H20O4Se/c1-22(2)18(27-14-8-6-7-13(11-14)25-3)12-17-20(24)19(23)15-9-4-5-10-16(15)21(17)26-22/h4-11,18H,12H2,1-3H3

Standard InChI Key:  RZOCHULUKJCFKC-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: 427.36

Molecular Weight (Monoisotopic): 428.0527

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