Chemspace Saturated Fragments Description With shift from the - - PowerPoint PPT Presentation

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chemspace saturated fragments description
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Chemspace Saturated Fragments Description With shift from the - - PowerPoint PPT Presentation

Apr 30, 2023 43 likes •114 views

Chemspace Saturated Fragments Description With shift from the highly aromatic/olefinic compounds to the fsp3-enriched ones, toxic properties of the drug candidates have had tendency to lower, and ADMET profiles, in general, have changed

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Chemspace Saturated Fragments

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Description

With shift from the highly aromatic/olefinic compounds to the fsp3-enriched

  • nes, toxic properties of the drug candidates have had tendency to lower, and

ADMET profiles, in general, have changed positively. Interest to fsp3-enriched compounds stays at the same level and even grows: the well-known “Escape from Flatland” concept has not lost its relevance.

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Selection

Library size: 8 238 in-stock compounds 124 263 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 sales@chem-space.com for more information.

Chemspace Saturated Fragments set consists of small molecules that

  • Are free of PAINS and “toxic” moieties
  • Comply with Ro3
  • Fsp3 ≥ 0.5
  • Number of Rotatable bonds ≤ 1
  • Number of Rings ≥ 1
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PhysChem properties

20 40 60 80 100 9 12 15 18 21 24 % of compounds

Heavy Atoms count

20 40 60 80 100 20 40 60 80 100 % of compounds

TPSA

20 40 60 80 100 1 2 3 4 5 % of compounds

Rings count

10 20 30 40 50 60 70 80 0.4 0.5 0.6 0.7 0.8 0.9 1 % of compounds

Fsp3

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SLIDE 5

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!

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SLIDE 6
  • 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!

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SLIDE 7

Thank You!

The Chemspace Team