ID: ALA3335714

Max Phase: Preclinical

Molecular Formula: C6H6OSe

Molecular Weight: 173.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[Se]c1ccccc1

Standard InChI:  InChI=1S/C6H6OSe/c7-8-6-4-2-1-3-5-6/h1-5,7H

Standard InChI Key:  KUVIBICSCQYQOE-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: 173.07

Molecular Weight (Monoisotopic): 173.9584

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. Rydzik AM, Brem J, Struwe WB, Kochan GT, Benesch JL, Schofield CJ..  (2014)  Ejection of structural zinc leads to inhibition of γ-butyrobetaine hydroxylase.,  24  (21): [PMID:25266780] [10.1016/j.bmcl.2014.09.035]

Source

Source(1):

• Scientific Literature