ERDAFITINIB

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC L01EX16
UNII 890E37NHMV

Structure

InChI Key OLAHOMJCDNXHFI-UHFFFAOYSA-N
Smiles COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChI
InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30N6O2
Molecular Weight 446.56
AlogP 4.18
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 77.33
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 33.0

Bioactivity

Mechanism of Action Action Reference
Fibroblast growth factor receptor inhibitor INHIBITOR FDA
Protein: Fibroblast growth factor receptor
Description: Fibroblast growth factor receptor 1
Organism : Homo sapiens
P11362 ENSG00000077782
Protein: Fibroblast growth factor receptor
Description: Fibroblast growth factor receptor 2
Organism : Homo sapiens
P21802 ENSG00000066468
Protein: Fibroblast growth factor receptor
Description: Fibroblast growth factor receptor 4
Organism : Homo sapiens
P22455 ENSG00000160867
Protein: Fibroblast growth factor receptor
Description: Fibroblast growth factor receptor 3
Organism : Homo sapiens
P22607 ENSG00000068078
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- 3-3 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 37-37 - - -
Assay Description Organism Bioactivity Reference
Inhibition of human FGFR1 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay Homo sapiens 1.862 nM
Inhibition of human FGFR2 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay Homo sapiens 4.467 nM
Inhibition of human FGFR3 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay Homo sapiens 3.802 nM
Inhibition of human FGFR4 using Btn-Flt3 as substrate after 60 mins by TR-FRET assay Homo sapiens 6.607 nM
Inhibition of human VEGFR2 using Btn-Flt3 as substrate after 120 mins by TR-FRET assay Homo sapiens 47.86 nM
Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay Homo sapiens 83.18 nM
Inhibition of FGFR3 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in absence of mouse IL3 after 24 hrs by Alamar blue assay Homo sapiens 15.85 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens 3.11 %
Inhibition of human VEGFR2 (805 to 1171 residues) by ELISA Homo sapiens 37.0 nM
Inhibition of wild type His-tagged human FGFR3 (455 to 763 residues) expressed in Sf9 insect cells by ELISA Homo sapiens 3.0 nM
Inhibition of VEGFR2 in mouse BAF3 cells Mus musculus 0.1 nM
Inhibition of VEGFR2 (unknown origin) Homo sapiens 36.8 nM
Inhibition of N-terminal GST-tagged recombinant human FGFR1 (456 to 765 amino acids) incubated for 60 mins by time-resolved fluorescence kinase assay Homo sapiens 1.2 nM
Inhibition of human FGFR2 incubated for 30 mins by time-resolved fluorescence kinase assay Homo sapiens 2.5 nM
Inhibition of N-terminal His6-tagged recombinant human FGFR3 (447 to 761 residues) incubated for 60 mins by time-resolved fluorescence kinase assay Homo sapiens 3.0 nM
Inhibition of human FGFR4 incubated for 45 mins by time-resolved fluorescence kinase assay Homo sapiens 5.7 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 8.42 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 7.934 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.28 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.37 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.37 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.28 %
Inhibition of human recombinant N-terminal His6 tagged FGFR3 (447 to 761 residues) expressed in Sf21 cells using FLT3 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by time resolved fluorescence assay Homo sapiens 3.0 nM
Inhibition of human N-terminal His6-tagged VEGFR2 (790 to end residues) expressed in baculovirus infected Sf21 cells using FLT3 peptide as substrate preincubated for 60 mins followed by substrate addition in presence of ATP by time resolved fluorescence assay Homo sapiens 36.8 nM
Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (unknown origin) expressed in Sf9 insect cells using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 peptide as substrate in presence of ATP measured after 60 mins by caliper microfluidic mobility shift assay Homo sapiens 3.8 nM
Inhibition of FGFR1 (unknown origin) Homo sapiens 1.2 nM
Inhibition of FGFR2 (unknown origin) Homo sapiens 2.5 nM
Inhibition of FGFR3 (unknown origin) Homo sapiens 3.0 nM
Inhibition of FGFR4 (unknown origin) Homo sapiens 5.7 nM

Cross References

Resources Reference
ChEMBL CHEMBL3545376
DrugBank DB12147
DrugCentral 5327
FDA SRS 890E37NHMV
Guide to Pharmacology 9039
PDB 5SF
PubChem 67462786
SureChEMBL SCHEMBL2583760
ZINC ZINC000168520308
CONTENTS