covalent fragments | chemspace presentation...phychem properties 0 10 20 30 40 50 6 9 12 15 18 21 24...
TRANSCRIPT
ChemspaceCovalent Fragments
Description
Many drugs people have been using for a really long time areactually covalent binders. Examples of covalent modifiers includecancer and arthritis treatments and as antibacterial and antiviralagents.
In the early years of drug discovery, compounds able to formcovalent bonds with target protein were filtered out bysubstructure or consciously omitted as too reactive, promiscuousor toxic.
Although reversibly binding ligands are commonly pursued,covalent fragments provide an alternative route to small-moleculeprobes. Compounds with covalent warhead that comply with Ruleof 3 enable the access of protein regions that are difficult to targetwith “classical” ligands.
Selection
Covalent warheads include:
alkyl thiols and halides, oxirane and oxetane rings, sulfonyl halides, Michael acceptors, carbamates, terminal alkynes and methylene-active compounds.
Library size:11 038 in-stock compounds
25 665 make-on-demand compounds
You can order full set or selected subset based on your criteria;all compounds are supplied as powders, solutions, or dry films.Please contact us at [email protected] for more information.
Compounds for our Covalent Fragments library were picked from Chemspace Selected
Screening set. All compounds comply with Ro3 and contain possible covalent binder.
OH
OS
OO
SF
OO
O
FNH
O
SHNO
NH2
NCl
N
OCN
O
NN
OH
O
HNO
O
OS
OO F
NSO
O O
O
NH
N
O
NHS
PhyChem properties
0
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6 9 12 15 18 21 24
% o
f com
poun
ds
Heavy Atoms
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0 20 40 60 80 100
% o
f com
poun
ds
TPSA
0
5
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25
30
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
% o
f com
poun
ds
Fsp3
0
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0 1 2 3 4 5
% o
f com
poun
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Rings
Chemspace Compound sets
• Fluorine and Heavy Fragments
• Selected Fragments
• Singleton Fragments
• Saturated and Spiro Fragments
• General Fragments
• 3D-Shaped Fragments
• Acid and Amine Fragments
• Covalent Fragments
Discover our Fragment Libraries:
All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!
• High QED compounds
• Phenotypic Screening set
• PPI Modulators
• Pre-Plated compounds
• RNA-Targeted library
• Virtual Screening set
Discover our Screening compounds:
Chemspace Compound sets
• ChEMBL analogs
• CNS-Focused library
• Covalent Modifiers
• Drug Impurities
• Drug Repurposing
• Framework-Derived set
All libraries’ names are clickable links. Visit www.chem-space.com/flyers to find more Chemspace presentations!
