metatinib   Click here for help

GtoPdb Ligand ID: 12614

Synonyms: BMS-794833 | BMS794833
PDB Ligand
Compound class: Synthetic organic
Comment: Metatinib (BMS794833) is a MET, VEGFR2, and MER tyrosine kinase inhibitor [1]. The crystal structure of MER/BMS794833 has resolved its binding mode. The compound simultaneously occupies MER's ATP-binding pocket and its allosteric back pocket, and it inhibits MER TK activity in an ATP competitive manner. BMS817378 is a prodrug of BMS794833, and is the code used in clinical trials.
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 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 105.81
Molecular weight 468.84
XLogP 1.82
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C1=CC(=CC=C1C2=CNC=C(C2=O)C(=O)NC3=CC=C(C(=C3)F)OC4=CC=NC(=C4Cl)N)F
Isomeric SMILES C1=CC(=CC=C1C2=CNC=C(C2=O)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)F)F
InChI InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
BMS-794833 | BMS794833
Database Links Click here for help
BindingDB Ligand 50146164
ChEMBL Ligand CHEMBL2143592
GtoPdb PubChem SID 479821404
PubChem CID 44155856
Search Google for chemical match using the InChIKey PDYXPCKITKHFOZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PDYXPCKITKHFOZ
UniChem Compound Search for chemical match using the InChIKey PDYXPCKITKHFOZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PDYXPCKITKHFOZ-UHFFFAOYSA-N