Ro-0505124   

GtoPdb Ligand ID: 8203

Synonyms: RO0505124 [1]
Compound class: Synthetic organic
Comment: Ro-0505124 is a potent and selective ATP-competitive inhibitor of cyclin-dependent kinase 4 (CDK4) [1-2]. Ro-0505124 is >100 fold selective for CDK4 compared to CDKs 1 and -2 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 121.19
Molecular weight 451.17
XLogP 2.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)c1ccc2c(c1)OCCO2)N
Isomeric SMILES CN1CCN(CC1)c1ccc(cc1)Nc1nc(c(s1)C(=O)c1ccc2c(c1)OCCO2)N
InChI InChI=1S/C23H25N5O3S/c1-27-8-10-28(11-9-27)17-5-3-16(4-6-17)25-23-26-22(24)21(32-23)20(29)15-2-7-18-19(14-15)31-13-12-30-18/h2-7,14H,8-13,24H2,1H3,(H,25,26)
InChI Key YGEYFDLYGXSZCP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[4-amino-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-7-yl)methanone
Synonyms
RO0505124 [1]
Database Links
BindingDB Ligand 50365216
ChEMBL Ligand CHEMBL1956070
GtoPdb PubChem SID 249565883
PubChem CID 9911652
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