ID: ALA5218704

Max Phase: Preclinical

Molecular Formula: C20H8O4Se

Molecular Weight: 391.24

Representations

Canonical SMILES:  O=c1c2ccccc2c(=O)c2c1[se]c1c(=O)c3ccccc3c(=O)c12

Standard InChI:  InChI=1S/C20H8O4Se/c21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19/h1-8H

Standard InChI Key:  KWTPRHCAVLVSSX-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: 391.24

Molecular Weight (Monoisotopic): 391.9588

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. Nagao H, Ninomiya M, Sugiyama H, Itabashi A, Uno K, Tanaka K, Koketsu M..  (2022)  Comparative analysis of p-terphenylquinone and seriniquinone derivatives as reactive oxygen species-modulating agents.,  76  [PMID:36126897] [10.1016/j.bmcl.2022.128992]

Source

Source(1):

• Scientific Literature