filgotinib   

GtoPdb Ligand ID: 7913

Synonyms: GLPG-0634 | GLPG0634
Compound class: Synthetic organic
Comment: Filgotinib is a selective and orally acive JAK1 inhibitor [3]. It is being developed in a collaboration between Gilead Sciences and Galapagos for the treatment of inflammatory indications including psoriatic arthritis, ankylosing spondylitis, Crohn's disease, ulcerative colitis and rheumatoid arthritis.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 105.05
Molecular weight 425.15
XLogP 1.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1CC1)Nc1nc2n(n1)c(ccc2)c1ccc(cc1)CN1CCS(=O)(=O)CC1
Isomeric SMILES O=C(C1CC1)Nc1nc2n(n1)c(ccc2)c1ccc(cc1)CN1CCS(=O)(=O)CC1
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)
InChI Key RIJLVEAXPNLDTC-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel