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Filgotinib HCl hydrate

CAT: 0931-T70472-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70472-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1540859-07-1
Target
Others
Related Pathways
Others
Bioactivity
Filgotinib hydrochloride hydrate is a potent and selective JAK1 inhibitor under investigation for the treatment of rheumatoid arthritis (RA) and Crohn's disease.
Smiles
N(C(=O)C1CC1)C2=NN3C(=CC=CC3=N2)C4=CC=C(CN5CCS(=O)(=O)CC5)C=C4.Cl.O.O.O
Molecular Formula
C21H30ClN5O6S
Molecular Weight
516.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Filgotinib Hydrochloride

Filgotinib Hydrochloride is the hydrochloride salt form of filgotinib, an orally bioavailable inhibitor of the tyrosine kinase Janus kinase 1 (JAK1), with potential anti-inflammatory and immunomodulating activities. Upon oral administration, filgotinib specifically targets, binds to, and inhibits the phosphorylation of JAK1, which interferes with JAK/STAT (signal transducer and activator of transcription)-dependent signaling. As JAK1 mediates signaling of many pro-inflammatory cytokines, JAK1 inhibition prevents cytokine signaling and activity in many inflammatory and immune-mediated processes and leads to a decrease in inflammation and activation of certain immune cells. JAK1 plays a key role in the signaling and activity of many cytokines and growth factors and is often dysregulated in a variety of autoimmune and inflammatory diseases, as well as some malignancies.

CAS Number1540859-07-1
PubChem CID76963285
IUPAC NameN-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride
Molecular FormulaC21H30ClN5O6S
Molecular Weight516.0
Topological Polar Surface Area108
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity715
SMILES
C1CC1C(=O)NC2=NN3C(=N2)C=CC=C3C4=CC=C(C=C4)CN5CCS(=O)(=O)CC5.O.O.O.Cl
InChI
InChI=1S/C21H23N5O3S.ClH.3H2O/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);1H;3*1H2
InChIKey
VLVWKOPMGYYNKV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Filgotinib Hydrochloride
CAS: 1540859-07-1
CID: 76963285
Formula: C21H30ClN5O6S
MW: 516.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass515.1605326
Monoisotopic Mass515.1605326
Topological Polar Surface Area108 Ų
Heavy Atom Count34
Formal Charge0
Complexity715
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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