JAK3 inhibitor VI   Click here for help

GtoPdb Ligand ID: 5995

Compound class: Synthetic organic
Comment: May be used experimentally in the methanesulfonic acid form which has PubChem CID 16760524.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 57.78
Molecular weight 287.11
XLogP 2.6
No. Lipinski's rules broken 0
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Canonical SMILES O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(cc2)c1cccnc1
Isomeric SMILES O=C1Nc2c(/C/1=C/c1ccc[nH]1)cc(cc2)c1cccnc1
InChI InChI=1S/C18H13N3O/c22-18-16(10-14-4-2-8-20-14)15-9-12(5-6-17(15)21-18)13-3-1-7-19-11-13/h1-11,20H,(H,21,22)/b16-10-
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
leucine rich repeat kinase 2 Hs Inhibitor Inhibition 7.7 pIC50 -
pIC50 7.7 (IC50 2.2x10-8 M)