RG-547

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII T61871RKRI
EPA CompTox DTXSID30225143

Structure

InChI Key JRNJNYBQQYBCLE-UHFFFAOYSA-N
Smiles COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21F2N5O4S
Molecular Weight 441.46
AlogP 1.41
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 127.51
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Cyclin-dependent kinase 1 inhibitor INHIBITOR
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase GEK subfamily
- - 610 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - 730 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 390 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK2 family
- - 890 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DCAMK1 family
- - 620 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 390 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- - 0.53-3.2 2-3 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- - 7.4 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- - 0.58 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- - 15 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase PCTAIRE
- - 0.86-20 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase PFTAIRE
- - 7.2-11 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase TAIRE subfamily
- - 0.54 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 13-310 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- - 23-250 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - 230-280 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK5
- - 110 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family
- - 110 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase RCK family CMGC protein kinase MAK
- - 2.2-11 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- - 13-310 2-3 -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 96-380 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 210-750 - -
Enzyme Kinase Protein Kinase
- - 13-310 2-3 -
Enzyme
- - 13-310 2-3 -
Other cytosolic protein
- - - 1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 80 - 1-3 52-95

Target Conservation

Protein: Cyclin-dependent kinase 1
Description: Cyclin-dependent kinase 1
Organism : Homo sapiens
P06493 ENSG00000170312
Protein: Cyclin-dependent kinase 4
Description: Cyclin-dependent kinase 4
Organism : Homo sapiens
P11802 ENSG00000135446
Protein: Cyclin-dependent kinase 2
Description: Cyclin-dependent kinase 2
Organism : Homo sapiens
P24941 ENSG00000123374

Cross References

Resources Reference
ChEMBL CHEMBL384304
DrugBank DB08094
FDA SRS T61871RKRI
Guide to Pharmacology 5707
PDB LIA
SureChEMBL SCHEMBL2397067
ZINC ZINC000013983251
CONTENTS