ID: ALA2035484

Max Phase: Preclinical

Molecular Formula: C16H10N4O6Se2

Molecular Weight: 512.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2cc([N+](=O)[O-])ccc2[se]n1CCn1[se]c2ccc([N+](=O)[O-])cc2c1=O

Standard InChI:  InChI=1S/C16H10N4O6Se2/c21-15-11-7-9(19(23)24)1-3-13(11)27-17(15)5-6-18-16(22)12-8-10(20(25)26)2-4-14(12)28-18/h1-4,7-8H,5-6H2

Standard InChI Key:  CBIUQDFJZJMIRV-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: 512.20

Molecular Weight (Monoisotopic): 513.8931

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