JAK inhibitor 17b   Click here for help

GtoPdb Ligand ID: 10148

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Inhibitor 17b represents a novel chemotype for Janus kinase inhibitors; benzo[ c]pyrrolo[2,3- h][1,6]naphthyridin-5-one (BPN) [1]. It was identified using sequential palladium catalysis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 69.14
Molecular weight 391.19
XLogP 5.71
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2c(=O)n(CC3CCCCC3)c3c(c2cc1OC)cnc1c3cc[nH]1
Isomeric SMILES COc1cc2c(=O)n(CC3CCCCC3)c3c(c2cc1OC)cnc1c3cc[nH]1
InChI InChI=1S/C23H25N3O3/c1-28-19-10-16-17(11-20(19)29-2)23(27)26(13-14-6-4-3-5-7-14)21-15-8-9-24-22(15)25-12-18(16)21/h8-12,14H,3-7,13H2,1-2H3,(H,24,25)
InChI Key RSFALMGMTQBFJZ-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
4-(Cyclohexylmethyl)-7,8-dimethoxy-1,4-dihydro-5H-benzo[c]pyrrolo[2,3-h][1,6]naphthyridin-5-one
Database Links Click here for help
GtoPdb PubChem SID 381118858
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