abemaciclib   Click here for help

GtoPdb Ligand ID: 7382

Synonyms: CS-1230 | HY-16297A | LY 2835219 | 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
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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)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2017), EMA (2018))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10036 abemaciclib
Synonyms Click here for help
CS-1230 | HY-16297A | LY 2835219 | 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
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