cinsebrutinib   Click here for help

GtoPdb Ligand ID: 12867

Synonyms: 5-6 enantiomer A [WO2021207549A1] | example 5-6 [WO2021207549A1]
Compound class: Synthetic organic
Comment: The structure for cinsebrutinib was obtained from proposed INN list 129 (August 2023), where it is described as Bruton's tyrosine kinase inhibitor and antineoplastic agent. It os one of the chemical compounds claimed in patent WO2021207549A1 (Gb005, a Gossamer Bio subsidiary) [1]. Information obtained from clinicaltrials.gov suggests that cinsebrutinib may be GB5121, a oral, irreversible BTK inhibitor that was developed for potential to treat relapsed/refractory primary and secondary CNS lymphomas.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 75.43
Molecular weight 383.46
XLogP 2.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C=CC(=O)N1CCC[C@H](C1)C2=C(C=C(C3=C2C4=C(CCCCC4)N3)C(=O)N)F
Isomeric SMILES FC=1C(=C2C3=C(NC2=C(C1)C(=O)N)CCCCC3)[C@H]4CN(CCC4)C(C=C)=O
InChI InChI=1S/C22H26FN3O2/c1-2-18(27)26-10-6-7-13(12-26)19-16(23)11-15(22(24)28)21-20(19)14-8-4-3-5-9-17(14)25-21/h2,11,13,25H,1,3-10,12H2,(H2,24,28)/t13-/m1/s1
InChI Key NEHJPDSXWUIXGI-CYBMUJFWSA-N
No information available.
Summary of Clinical Use Click here for help
Development of GB5121 was discontinued at phase 1 (NCT05242146).