FILGOTINIB

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Synonyms
Status
Molecule Category Free-form
ATC L04AA45
UNII 3XVL385Q0M
EPA CompTox DTXSID80152935

Structure

InChI Key RIJLVEAXPNLDTC-UHFFFAOYSA-N
Smiles O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChI
InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N5O3S
Molecular Weight 425.51
AlogP 1.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 96.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK1 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 10-932 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 10-932 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 338-489 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 274 - - -
Enzyme Kinase Protein Kinase
- 10-932 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 10-932 - - -
Rattus norvegicus
- 29 - - -

Target Conservation

Protein: Tyrosine-protein kinase JAK1
Description: Tyrosine-protein kinase JAK1
Organism : Homo sapiens
P23458 ENSG00000162434

Cross References

Resources Reference
ChEMBL CHEMBL3301607
DrugBank DB14845
FDA SRS 3XVL385Q0M
Guide to Pharmacology 7913
PDB 2HB
PubChem 49831257
SureChEMBL SCHEMBL253559
ZINC ZINC000096174616
CONTENTS