R547   

GtoPdb Ligand ID: 5707

Synonyms: R-547 | Ro 4584820
Compound class: Synthetic organic
Comment: R547 is an inhibitor of cyclin-dependent kinases (CDK), with selectivity for CDK1, 2 and 4 [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 135.89
Molecular weight 441.13
XLogP 2.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(c(c1C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C)F)F
Isomeric SMILES COc1ccc(c(c1C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C)F)F
InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
InChI Key JRNJNYBQQYBCLE-UHFFFAOYSA-N

Large-scale screening data

DiscoveRx KINOMEscan® screen
A screen of 72 inhibitors against 456 human kinases. Quantitative data were derived using DiscoveRx KINOMEscan® platform.
http://www.discoverx.com/services/drug-discovery-development-services/kinase-profiling/kinomescan
Reference: 1,3

Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
cyclin dependent kinase 2 CDK2 Hs Inhibitor Inhibition 9.3 pKd
cyclin dependent kinase 16 PCTK1 Hs Inhibitor Inhibition 9.3 pKd
cyclin dependent kinase 7 CDK7 Hs Inhibitor Inhibition 9.2 pKd
cyclin dependent kinase 4 CDK4-cyclinD1 Hs Inhibitor Inhibition 9.2 pKd
cyclin dependent kinase 4 CDK4-cyclinD3 Hs Inhibitor Inhibition 9.1 pKd
cyclin dependent kinase 17 PCTK2 Hs Inhibitor Inhibition 9.1 pKd
ciliogenesis associated kinase 1 ICK Hs Inhibitor Inhibition 8.7 pKd
cyclin dependent kinase 3 CDK3 Hs Inhibitor Inhibition 8.5 pKd
cyclin dependent kinase 15 PFTAIRE2 Hs Inhibitor Inhibition 8.1 pKd
cyclin dependent kinase 5 CDK5 Hs Inhibitor Inhibition 8.1 pKd
Displaying the top 10 targets  View all targets in screen »