tibremciclib   Click here for help

GtoPdb Ligand ID: 12881

Compound class: Synthetic organic
Comment: The structure for tibremciclib was obtained from proposed INN list 129 (August 2023) where it is described as a cyclin-dependent kinase inhibitor and antineoplastic agent. From patent analysis it appears to be a dual CDK4/6 inhibitor, a mechanism that is validated as a cancer therapy. CDK4/6 inhibition blocks the cell cycle at G1 phase and inhibits tumour cell proliferation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 71.19
Molecular weight 518.61
XLogP 0.91
No. Lipinski's rules broken 1
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Canonical SMILES CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C6CCC[C@@H](C)N56)F
Isomeric SMILES C(C)N1CCN(CC1)CC=2C=CC(=NC2)NC3=NC=C(C(=N3)C=4C=C(C5=C(N6C(=N5)CCC[C@H]6C)C4)F)F
InChI InChI=1S/C28H32F2N8/c1-3-36-9-11-37(12-10-36)17-19-7-8-24(31-15-19)33-28-32-16-22(30)26(35-28)20-13-21(29)27-23(14-20)38-18(2)5-4-6-25(38)34-27/h7-8,13-16,18H,3-6,9-12,17H2,1-2H3,(H,31,32,33,35)/t18-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 485206002
PubChem CID 146277756
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