PF-956980   Click here for help

GtoPdb Ligand ID: 11060

Synonyms: PF 956980 | PF-00956980 [3] | PF956980
PDB Ligand
Compound class: Synthetic organic
Comment: PF-956980 is an ATP-competitive, reversible pan-JAK inhibitor [1]. It is a useful commercially available JAK inhibitor tool. In addition to being an inhibitor of kinase activity, it is also reported to dose- and time-dependently reduce levels of JAK2/3 proteins (but not JAK1, as determined by Western blot) in human PBMCs, perhaps via modulating JAK2/3 synthesis [2]. This latter activity seems to be unique to PF-956980, as there are no published reports of depletion of JAK isozymes by any of the other JAK inhibitors (such as tofacitinib).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 68.36
Molecular weight 342.22
XLogP 2.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C[C@@H]1CCN(C[C@@H]1N(c1ncnc2c1cc[nH]2)C)C(=O)N1CCCC1
Isomeric SMILES C[C@@H]1CCN(C[C@@H]1N(c1ncnc2c1cc[nH]2)C)C(=O)N1CCCC1
InChI InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
InChI Key RONMOMUOZGIDET-HIFRSBDPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
Synonyms Click here for help
PF 956980 | PF-00956980 [3] | PF956980
Database Links Click here for help
BindingDB Ligand 50234898
CAS Registry No. 1262832-74-5 (source: PubChem)
ChEMBL Ligand CHEMBL4068357
GtoPdb PubChem SID 405560501
PubChem CID 53344620
RCSB PDB Ligand 7GV
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