ID: ALA2035489

Max Phase: Preclinical

Molecular Formula: C18H16N2O4Se2

Molecular Weight: 482.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[se]n(CCn3[se]c4ccc(OC)cc4c3=O)c(=O)c2c1

Standard InChI:  InChI=1S/C18H16N2O4Se2/c1-23-11-3-5-15-13(9-11)17(21)19(25-15)7-8-20-18(22)14-10-12(24-2)4-6-16(14)26-20/h3-6,9-10H,7-8H2,1-2H3

Standard InChI Key:  MZMQMEKKARSJNG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 482.26

Molecular Weight (Monoisotopic): 483.9440

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. He J, Li D, Xiong K, Ge Y, Jin H, Zhang G, Hong M, Tian Y, Yin J, Zeng H..  (2012)  Inhibition of thioredoxin reductase by a novel series of bis-1,2-benzisoselenazol-3(2H)-ones: Organoselenium compounds for cancer therapy.,  20  (12): [PMID:22579620] [10.1016/j.bmc.2012.04.033]

Source

Source(1):

• Scientific Literature