ribociclib   

GtoPdb Ligand ID: 7383

Synonyms: example 74 [US8962630] [3] | Kisqali® | LEE-011 | LEE011
ribociclib is an approved drug (FDA & EMA (2017))
Compound class: Synthetic organic
Comment: Ribociclib is a selective, orally available inhibitor of the cyclin-dependent kinases CDK4 and CDK6 [1,3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 91.21
Molecular weight 434.25
XLogP 2.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cn1)N1CCNCC1)C
Isomeric SMILES CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cn1)N1CCNCC1)C
InChI InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
InChI Key RHXHGRAEPCAFML-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA & EMA (2017))
IUPAC Name
7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
International Nonproprietary Names
INN number INN
9968 ribociclib
Synonyms
example 74 [US8962630] [3] | Kisqali® | LEE-011 | LEE011
Comments
Ribociclib is a selective, orally available inhibitor of the cyclin-dependent kinases CDK4 and CDK6 [1,3].
Database Links
CAS Registry No. 1211441-98-3 (source: SciFinder)
DrugCentral Ligand 5218
GtoPdb PubChem SID 178103955
PubChem CID 44631912
RCSB PDB Ligand 6ZZ
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Tocris
Ribociclib
Cat. No. 7050