RO4929097   Click here for help

GtoPdb Ligand ID: 7338

Synonyms: Ro4929097
Compound class: Synthetic organic
Comment: RO4929097 as an inhibitor of γ-secretase, was originally developed for Alzheimer's disease but based on its ability to inhibit NOTCH it is now being tested as a therapeutic strategy against melanoma and other tumors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 87.3
Molecular weight 469.14
XLogP 5.6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C1Nc2ccccc2c2c(C1NC(=O)C(C(=O)NCC(C(F)(F)F)(F)F)(C)C)cccc2
Isomeric SMILES O=C1Nc2ccccc2c2c([C@@H]1NC(=O)C(C(=O)NCC(C(F)(F)F)(F)F)(C)C)cccc2
InChI InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1
InChI Key OJPLJFIFUQPSJR-INIZCTEOSA-N
Bioactivity Comments
RO4929097 strongly inhibits γ-secretase enzyme activity.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
presenilin 1 Primary target of this compound Hs Inhibitor Inhibition 8.4 pIC50 - 2
pIC50 8.4 (IC50 4x10-9 M) [2]
Ligand mentioned in the following text fields