MERESTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 5OGS5K699E
EPA CompTox DTXSID20659635

Structure

InChI Key QHADVLVFMKEIIP-UHFFFAOYSA-N
Smiles Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22F2N6O3
Molecular Weight 552.54
AlogP 5.75
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 106.83
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Hepatocyte growth factor receptor inhibitor INHIBITOR Other PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- 109-130 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- 2-11 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- 1.2-4.7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.2-130 - - -

Target Conservation

Protein: Hepatocyte growth factor receptor
Description: Hepatocyte growth factor receptor
Organism : Homo sapiens
P08581 ENSG00000105976

Cross References

Resources Reference
ChEMBL CHEMBL3545307
DrugBank DB12381
FDA SRS 5OGS5K699E
Guide to Pharmacology 9841
PDB L1X
SureChEMBL SCHEMBL679002
ZINC ZINC000095926668
CONTENTS