RO4929097   Click here for help

GtoPdb Ligand ID: 7338

Synonyms: RG-4733 | RG4733 | 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 the NOTCH pathway it was investigated as a therapeutic strategy against melanoma and other tumours [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
RG-4733 | RG4733 | Ro4929097
Database Links Click here for help
CAS Registry No. 847925-91-1 (source: PubChem)
GtoPdb PubChem SID 178103910
PubChem CID 49867930
Search Google for chemical match using the InChIKey OJPLJFIFUQPSJR-INIZCTEOSA-N
Search Google for chemicals with the same backbone OJPLJFIFUQPSJR
UniChem Compound Search for chemical match using the InChIKey OJPLJFIFUQPSJR-INIZCTEOSA-N
UniChem Connectivity Search for chemical match using the InChIKey OJPLJFIFUQPSJR-INIZCTEOSA-N