Cdk4 inhibitor III   

GtoPdb Ligand ID: 5952

Synonyms: ryuvidine
Compound class: Synthetic organic
Comment: CDK4 inhibitor III (ryuvidine), as its name suggests was originally reported as a selective inhibitor of CDK4, albeit a weak inhibitor [6]. However, to date (October 2018) there is no published data showing cellular inhibition of CDK4 by this compound, but some evidence of action at another target(s) that regulates the S phase of the cell cycle has been reported [5]. This latter effect may be due to CDK4 inhibitor III-induced inhibition of the lysine methyltransferase SETD8 [2,4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 87.3
Molecular weight 284.06
XLogP 2.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1ccc(cc1)NC1=CC(=O)c2c(C1=O)nc(s2)C
Isomeric SMILES Cc1ccc(cc1)NC1=CC(=O)c2c(C1=O)nc(s2)C
InChI InChI=1S/C15H12N2O2S/c1-8-3-5-10(6-4-8)17-11-7-12(18)15-13(14(11)19)16-9(2)20-15/h3-7,17H,1-2H3
InChI Key HFPLHASLIOXVGS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-methyl-5-[(4-methylphenyl)amino]-4,7-dihydro-1,3-benzothiazole-4,7-dione
Synonyms
ryuvidine
Database Links
CAS Registry No. 265312-55-8
ChEMBL Ligand CHEMBL290904
GtoPdb PubChem SID 178102575
PubChem CID 481747
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Tocris
Ryuvidine
Cat. No. 2609