seliciclib   Click here for help

GtoPdb Ligand ID: 6035

Synonyms: (R)-roscovitine | CYC-202 | CYC202 | R-roscovitine | roscovitine
PDB Ligand
Compound class: Synthetic organic
Comment: Seliciclib inhibits cyclin-dependent kinases (CDKs) 2, 7 and 9.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 87.89
Molecular weight 354.22
XLogP 3.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCC(Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
Isomeric SMILES CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChI Key BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol
International Nonproprietary Names Click here for help
INN number INN
8546 seliciclib
Synonyms Click here for help
(R)-roscovitine | CYC-202 | CYC202 | R-roscovitine | roscovitine
Database Links Click here for help
CAS Registry No. 186692-46-6
ChEMBL Ligand CHEMBL14762
GtoPdb PubChem SID 178102657
PubChem CID 160355
RCSB PDB Ligand RRC
Search Google for chemical match using the InChIKey BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Search Google for chemicals with the same backbone BTIHMVBBUGXLCJ
Search PubMed clinical trials seliciclib
Search PubMed titles seliciclib
Search PubMed titles/abstracts seliciclib
SynPHARM 80557 (in complex with cyclin dependent kinase 2)
UniChem Compound Search for chemical match using the InChIKey BTIHMVBBUGXLCJ-OAHLLOKOSA-N
UniChem Connectivity Search for chemical match using the InChIKey BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Wikipedia Seliciclib

Product suppliers

View disclaimer

Tocris
Roscovitine (links to external site)
Cat. No. 1332