REGORAFENIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01EX05
UNII 24T2A1DOYB
EPA CompTox DTXSID60226441

Structure

InChI Key FNHKPVJBJVTLMP-UHFFFAOYSA-N
Smiles CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1
InChI
InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15ClF4N4O3
Molecular Weight 482.82
AlogP 5.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 92.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Discoidin domain-containing receptor 2 inhibitor INHIBITOR Expert
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- 1.5 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 1.5-239.1 - - 0-88
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- 1.5 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 1.5-13 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 1.5-40 - - -
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 0.5 - - -
Enzyme Transferase
- - - - 89-96
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.5-239.1 - - 0-88
Mus musculus
- 1.5-1.5 - - -
Rattus norvegicus
- - - - 89-96

Target Conservation

Protein: Tyrosine-protein kinase ABL
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007
Protein: Serine/threonine-protein kinase RAF
Description: RAF proto-oncogene serine/threonine-protein kinase
Organism : Homo sapiens
P04049 ENSG00000132155
Protein: Nerve growth factor receptor Trk-A
Description: High affinity nerve growth factor receptor
Organism : Homo sapiens
P04629 ENSG00000198400
Protein: Tyrosine-protein kinase receptor RET
Description: Proto-oncogene tyrosine-protein kinase receptor Ret
Organism : Homo sapiens
P07949 ENSG00000165731
Protein: Platelet-derived growth factor receptor
Description: Platelet-derived growth factor receptor beta
Organism : Homo sapiens
P09619 ENSG00000113721
Protein: Stem cell growth factor receptor
Description: Mast/stem cell growth factor receptor Kit
Organism : Homo sapiens
P10721 ENSG00000157404
Protein: Fibroblast growth factor receptor 1
Description: Fibroblast growth factor receptor 1
Organism : Homo sapiens
P11362 ENSG00000077782
Protein: Serine/threonine-protein kinase B-raf
Description: Serine/threonine-protein kinase B-raf
Organism : Homo sapiens
P15056 ENSG00000157764
Protein: Platelet-derived growth factor receptor
Description: Platelet-derived growth factor receptor alpha
Organism : Homo sapiens
P16234 ENSG00000134853
Protein: Vascular endothelial growth factor receptor
Description: Vascular endothelial growth factor receptor 1
Organism : Homo sapiens
P17948 ENSG00000102755
Protein: Fibroblast growth factor receptor 2
Description: Fibroblast growth factor receptor 2
Organism : Homo sapiens
P21802 ENSG00000066468
Protein: Ephrin type-A receptor 2
Description: Ephrin type-A receptor 2
Organism : Homo sapiens
P29317 ENSG00000142627
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 FRK
Description: Tyrosine-protein kinase FRK
Organism : Homo sapiens
P42685 ENSG00000111816
Protein: Tyrosine-protein kinase TIE-2
Description: Angiopoietin-1 receptor
Organism : Homo sapiens
Q02763 ENSG00000120156
Protein: MAP kinase p38 beta
Description: Mitogen-activated protein kinase 11
Organism : Homo sapiens
Q15759 ENSG00000185386
Protein: Discoidin domain-containing receptor 2
Description: Discoidin domain-containing receptor 2
Organism : Homo sapiens
Q16832 ENSG00000162733

Related Entries

Cross References

Resources Reference
ChEBI 68647
ChEMBL CHEMBL1946170
DrugBank DB08896
DrugCentral 4654
FDA SRS 24T2A1DOYB
Guide to Pharmacology 5891
KEGG D10138
PubChem 11167602
SureChEMBL SCHEMBL432230
ZINC ZINC000006745272
CONTENTS