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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12293 crozbaciclib
Database Links Click here for help
BindingDB Ligand 50464606
ChEMBL Ligand CHEMBL4277900
GtoPdb PubChem SID 472319198
PubChem CID 129202507
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UniChem Compound Search for chemical match using the InChIKey AEFFENQISAXIKE-UHFFFAOYSA-N
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