peficitinib   

GtoPdb Ligand ID: 8315

Synonyms: ASP015K | JNJ-54781532
Compound class: Synthetic organic
Comment: Peficitinib is a novel oral Janus kinase inhibitor [2] being investigated for potential anti-inflammatory action in autoimmune diseases including rheumatoid arthritis, psoriasis and ulcerative colitis.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 3
Topological polar surface area 104.03
Molecular weight 326.17
XLogP 1.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(=O)c1cnc2c(c1NC1C3CC4CC1CC(C3)(C4)O)cc[nH]2
Isomeric SMILES NC(=O)c1cnc2c(c1NC1[C@@H]3CC4C[C@H]1CC(C3)(C4)O)cc[nH]2
InChI InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9?,10-,11+,14?,18?
InChI Key DREIJXJRTLTGJC-JQCLMNFQSA-N
Download 2D Structure
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel