abemaciclib   Click here for help

GtoPdb Ligand ID: 7382

Synonyms: CS-1230 | HY-16297A | LY 2835219 | LY2835219 | Verzenio® | Verzenios®
Approved drug PDB Ligand
abemaciclib is an approved drug (FDA (2017), EMA (2018))
Compound class: Synthetic organic
Comment: Abemaciclib (LY2835219) is a selective ATP-competitive inhibitor of the cyclin-dependent kinases CDK4 and CDK6 [6].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 75
Molecular weight 506.27
XLogP 4.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F
Isomeric SMILES CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F
InChI InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
InChI Key UZWDCWONPYILKI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2017), EMA (2018))
IUPAC Name Click here for help
N-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
International Nonproprietary Names Click here for help
INN number INN
10036 abemaciclib
Synonyms Click here for help
CS-1230 | HY-16297A | LY 2835219 | LY2835219 | Verzenio® | Verzenios®
Database Links Click here for help
CAS Registry No. 1231929-97-7 (source: Scifinder)
ChEMBL Ligand CHEMBL3301610
DrugCentral Ligand 5259
GtoPdb PubChem SID 178103954
PubChem CID 46220502
RCSB PDB Ligand 6ZV
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