merestinib   Click here for help

GtoPdb Ligand ID: 9841

Synonyms: LY-2801653 | LY2801653
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Merestinib (LY2801653) is a type II ATP-competitive multikinase inhibitor [4]. It inhibits several kinases including the oncokinases MET (the hepatocyte growth factor [HGF] receptor), RON (MST1R), AXL, MERTK, MKNK1/2, and Tie2/TEK. Merestinib exhibits anti-tumour activity in vitro and in vivo and is orally available.
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 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 106.31
Molecular weight 552.17
XLogP 6.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Fc1ccc(cc1)n1c(C)ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C
Isomeric SMILES Fc1ccc(cc1)n1c(C)ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C
InChI InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
InChI Key QHADVLVFMKEIIP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-fluoro-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxyphenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
International Nonproprietary Names Click here for help
INN number INN
10107 merestinib
Synonyms Click here for help
LY-2801653 | LY2801653
Database Links Click here for help
BindingDB Ligand 50172078
CAS Registry No. 1206799-15-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL3545307
GtoPdb PubChem SID 363894135
PubChem CID 44603533
RCSB PDB Ligand L1X
Search Google for chemical match using the InChIKey QHADVLVFMKEIIP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QHADVLVFMKEIIP
Search PubMed clinical trials merestinib
Search PubMed titles merestinib
Search PubMed titles/abstracts merestinib
Search UniChem for chemical match using the InChIKey QHADVLVFMKEIIP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QHADVLVFMKEIIP
SynPHARM 84918 (in complex with MET proto-oncogene, receptor tyrosine kinase)
84917 (in complex with MET proto-oncogene, receptor tyrosine kinase)