tinengotinib   Click here for help

GtoPdb Ligand ID: 11887

Synonyms: Example 6 [US10889586B2] | TT-00420 | TT00420
PDB Ligand
Compound class: Synthetic organic
Comment: The chemical structure for tinengotinib was revealed in WHO proposed INN list 126 (Jan 2022), in which it was described as a tyrosine kinase inhibitor and antineoplastic agent. The SMILES provided a match to TransThera Sciences' clinical lead TT-00420 via PubChem. TT-00420 appears to be an orally administered multi‐kinase inhibitor that targets cell proliferation, angiogenesis, and immune-oncology, through inhibition of Aurora kinases A/B and Janus kinases (involved in cytokine signalling) and receptor tyrosine kinases such as FGFRs and VEGFRs (which play roles in proliferation and angiogenesis) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 82.72
Molecular weight 394.13
XLogP 5.43
No. Lipinski's rules broken 1
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Canonical SMILES Clc1ccccc1c1nc2c(C)n[nH]c2[nH]c2c1cnc(c2)N1CCOCC1
Isomeric SMILES Clc1c(cccc1)c1c2c([nH]c3c(n1)c(n[nH]3)C)cc(nc2)N1CCOCC1
InChI InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)
1. Wu F. (2021)
Multi-kinase inhibitor compound, and crystal form and use thereof.
Patent number: US10889586B2. Assignee: Nanjing Transthera Biosciences Co Ltd. Priority date: 13/12/2016. Publication date: 12/01/2021.