crozbaciclib   Click here for help

GtoPdb Ligand ID: 12076

Compound class: Synthetic organic
Comment: We obtained the chemical structure for crozbaciclib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a cyclin-dependent kinase inhibitor and antineoplastic. This Chemical structure mapped to PubChem CID 129202507 which has the synonym 'CDK4/6/1 Inhibitor, and via ChEMBL to compound 11 in Yin et al. (2018) [1]. Compound 11 was optimised to cross the blood-brain barrier, and is intended as a therapy for glioblastoma multiforme.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 66.3
Molecular weight 488.25
XLogP 4.83
No. Lipinski's rules broken 0
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Canonical SMILES CN1CCC(CC1)c1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)C1(CCCC1)C(=N2)C)F
Isomeric SMILES Fc1c(nc(nc1)Nc1ncc(cc1)C1CCN(CC1)C)c1cc2C3(C(=Nc2c(c1)F)C)CCCC3
InChI InChI=1S/C28H30F2N6/c1-17-28(9-3-4-10-28)21-13-20(14-22(29)26(21)33-17)25-23(30)16-32-27(35-25)34-24-6-5-19(15-31-24)18-7-11-36(2)12-8-18/h5-6,13-16,18H,3-4,7-12H2,1-2H3,(H,31,32,34,35)
1. Yin L, Li H, Liu W, Yao Z, Cheng Z, Zhang H, Zou H. (2018)
A highly potent CDK4/6 inhibitor was rationally designed to overcome blood brain barrier in gliobastoma therapy.
Eur J Med Chem, 144: 1-28. [PMID:29247857]