PF-3644022   Click here for help

GtoPdb Ligand ID: 8045

Synonyms: PF 3644022 | PF3644022
PDB Ligand
Compound class: Synthetic organic
Comment: PF-3644022 is an experimental inhibitor of the protein kinase, mitogen-activated protein kinase-activated protein kinase 2 (MAPKAPK2) [1]. It is orally bioavailable and was tested in preclinical studies.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 95.15
Molecular weight 374.12
XLogP 3.07
No. Lipinski's rules broken 0
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Canonical SMILES CC1CNc2c(C(=O)N1)sc1c2c2ccc(nc2cc1)c1ccc(nc1)C
Isomeric SMILES C[C@@H]1CNc2c(C(=O)N1)sc1c2c2ccc(nc2cc1)c1ccc(nc1)C
InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
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Molecular structure representations generated using Open Babel