seliciclib   

GtoPdb Ligand ID: 6035

Synonyms: (R)-roscovitine | CYC-202 | CYC202 | R-roscovitine | roscovitine
Compound class: Synthetic organic
Comment: Seliciclib inhibits cyclin-dependent kinases (CDKs) 2, 7 and 9.
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}butan-1-ol
International Nonproprietary Names
INN number INN
8546 seliciclib
Synonyms
(R)-roscovitine | CYC-202 | CYC202 | R-roscovitine | roscovitine
Database Links
CAS Registry No. 186692-46-6
ChEMBL Ligand CHEMBL14762
GtoPdb PubChem SID 178102657
PubChem CID 160355
RCSB PDB Ligand RRC
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SynPHARM 80557 (in complex with cyclin dependent kinase 2)
Wikipedia Seliciclib

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Tocris
Roscovitine
Cat. No. 1332