General
Preferred name
DOCEBENONE
Synonyms
Aa861 ()
AA-861 ()
Docebenone (AA-861) ()
AA 861 ()
Docebenona ()
A-61589 ()
P&D ID
PD002821
CAS
80809-81-0
Tags
available
drug candidate
Drug indication
Allergy
Drug Status
investigational
Max Phase
2.0
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION
Docebenone (AA 861) is a potent, selective and orally active 5-LO (5-lipoxygenase) inhibitor.
DESCRIPTION
5-lipoxygenase inhibitor
(LOPAC library)
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Cell lines
0
Organisms
3
Compound Sets
10
Cayman Chemical Bioactives
ChEMBL Drugs
Drug Repurposing Hub
DrugMAP
DrugMatrix
LOPAC library
MedChem Express Bioactive Compound Library
Novartis Chemogenetic Library (NIBR MoA Box)
NPC Screening Collection
ReFrame library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
27
Molecular Weight
326.19
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
1
Rotatable Bonds
6
Ring Count
1
Aromatic Ring Count
0
cLogP
3.52
TPSA
54.37
Fraction CSP3
0.52
Chiral centers
0.0
Largest ring
6.0
QED
0.46
Structural alerts
1
quinone_A(370)
[!#6&!#1]=[#6]1[#6]=,:[#6][#6](=[!#6&!#1])[#6]=,:[#6]1
PAINS Family A
Related compounds
Custom attributes
(extracted from source data)
Selectivity
5-lipoxygenase
Member status
member
MOA
Lipoxygenase Inhibitors
Lipoxygenase inhibitor
Target
ALOX5
Ferroptosis
Lipoxygenase
Pathway
Apoptosis
Metabolic Enzyme/Protease
Source data
