CH7057288   Click here for help

GtoPdb Ligand ID: 12237

Synonyms: CH-7057288 | compound 7 [PMID: 36066182]
PDB Ligand
Compound class: Synthetic organic
Comment: CH7057288 is an orally bioavailable pan-tropomyosin receptor kinase (TRK) inhibitor [1]. The TRKs are oncogenic drivers and are validated therapeutic targets whose inhibition offers anti-tumour potential.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 126.75
Molecular weight 569.67
XLogP 6.21
No. Lipinski's rules broken 2
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Canonical SMILES Cc1nc(C#Cc2ccc3c(c2)oc2c3C(=O)c3c(C2(C)C)cc(cc3)NS(=O)(=O)C)cc(c1)C(=O)NC(C)(C)C
Isomeric SMILES Cc1cc(cc(n1)C#Cc1ccc2c3C(=O)c4ccc(NS(=O)(=O)C)cc4C(C)(C)c3oc2c1)C(=O)NC(C)(C)C
InChI InChI=1S/C32H31N3O5S/c1-18-14-20(30(37)34-31(2,3)4)16-21(33-18)10-8-19-9-12-24-26(15-19)40-29-27(24)28(36)23-13-11-22(35-41(7,38)39)17-25(23)32(29,5)6/h9,11-17,35H,1-7H3,(H,34,37)
1. Ito T, Kinoshita K, Tomizawa M, Shinohara S, Nishii H, Matsushita M, Hattori K, Kohchi Y, Kohchi M, Hayase T et al.. (2022)
Discovery of CH7057288 as an Orally Bioavailable, Selective, and Potent pan-TRK Inhibitor.
J Med Chem, 65 (18): 12427-12444. [PMID:36066182]