Structure

InChI Key YRCHYHRCBXNYNU-UHFFFAOYSA-N
Smiles COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChI
InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H27F2N5O3S2
Molecular Weight 619.72
AlogP 6.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 97.4
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 43.0

Pharmacology

Mechanism of Action Action Reference
Hepatocyte growth factor receptor inhibitor INHIBITOR
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1-29 - - -

Target Conservation

Protein: Hepatocyte growth factor receptor

Description: Hepatocyte growth factor receptor

Organism : Homo sapiens

P08581 ENSG00000105976
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 1

Organism : Homo sapiens

P17948 ENSG00000102755
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 3

Organism : Homo sapiens

P35916 ENSG00000037280
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 2

Organism : Homo sapiens

P35968 ENSG00000128052
Protein: Tyrosine-protein kinase TIE-2

Description: Angiopoietin-1 receptor

Organism : Homo sapiens

Q02763 ENSG00000120156
Protein: Macrophage-stimulating protein receptor

Description: Macrophage-stimulating protein receptor

Organism : Homo sapiens

Q04912 ENSG00000164078

Cross References

Resources Reference
ChEMBL CHEMBL3989914
DrugBank DB06302
FDA SRS 7Q29OXD98N
SureChEMBL SCHEMBL106319
ZINC ZINC000113139653