General
Preferred name
THYMOQUINONE
Synonyms
NSC 2228 ()
Thymoquinon ()
P-cymene-2,5-dione ()
NSC-2228 ()
p-Mentha-3,6-diene-2,5-dione ()
P&D ID
PD001949
CAS
490-91-5
73940-92-8
Tags
covalent binder
drug candidate
natural product
available
Drug indication
Polycystic ovarian syndrome
Drug Status
investigational
Max Phase
Phase 2
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()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Cell lines
9
Organisms
1
Compound Sets
9
Cayman Chemical Bioactives
ChEMBL Drugs
CovalentInDB
DrugBank
DrugMAP
Enamine BioReference Compounds
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
The Spectrum Collection
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
33
Properties
(calculated by RDKit )
Molecular Weight
164.08
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
0
Rotatable Bonds
1
Ring Count
1
Aromatic Ring Count
0
cLogP
1.67
TPSA
34.14
Fraction CSP3
0.4
Chiral centers
0.0
Largest ring
6.0
QED
0.55
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)
Pathway
Apoptosis
Target
Bcl-2
Immunology & Inflammation related
MOA
BCL inhibitor
Source data
