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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2,2-dimethyl-N-[(10S)-9-oxo-8-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
Synonyms Click here for help
Ro4929097
Database Links Click here for help
CAS Registry No. 847925-91-1 (source: PubChem)
GtoPdb PubChem SID 178103910
PubChem CID 49867930
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