LY3009120   Click here for help

GtoPdb Ligand ID: 8943

Synonyms: LY-3009120
PDB Ligand
Compound class: Synthetic organic
Comment: LY3009120 is a pan-RAF kinase and RAF dimer inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 91.83
Molecular weight 424.24
XLogP 4.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNc1ncc2c(n1)nc(c(c2)c1cc(NC(=O)NCCC(C)(C)C)c(cc1C)F)C
Isomeric SMILES CNc1ncc2c(n1)nc(c(c2)c1cc(NC(=O)NCCC(C)(C)C)c(cc1C)F)C
InChI InChI=1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)
InChI Key HHCBMISMPSAZBF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
Synonyms Click here for help
LY-3009120
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9653105
Reactome Reaction Reactome logo R-HSA-9653108
Other databases
CAS Registry No. 1454682-72-4 (source: PubChem)
GtoPdb PubChem SID 310264724
PubChem CID 71721540
RCSB PDB Ligand 4Z5
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SynPHARM 83194 (in complex with B-Raf proto-oncogene, serine/threonine kinase)

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Tocris
LY 3009120
Cat. No. 6854