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
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
cyclin dependent kinase 2 Hs Inhibitor Inhibition 9.3 pKd - 1
pKd 9.3 (Kd 5.3x10-10 M) [1]
cyclin dependent kinase 4 Hs Inhibitor Inhibition 9.0 pKi - 2
pKi 9.0 (Ki 1x10-9 M) [2]
Description: Assayed using CDK4/cyclin D1 complex.
cyclin dependent kinase 1 Hs Inhibitor Inhibition 8.7 pKi - 2
pKi 8.7 (Ki 2x10-9 M) [2]
Description: Assayed using CDK1/cyclin B complex.
cyclin dependent kinase 2 Hs Inhibitor Inhibition 8.5 pKi - 2
pKi 8.5 (Ki 3x10-9 M) [2]
Description: Assayed using CDK2/cyclin E complex.