xiliertinib   Click here for help

GtoPdb Ligand ID: 9929

Synonyms: HMPL-309 | HMPL309 | theliatinib
Compound class: Synthetic organic
Comment: Xiliertinib (HMPL-309) is an ATP-competitive EGFR tyrosine kinase inhibitor that was developed for anticancer potential [1].
Theliatinib appears to be a 'pseudo' INN, that uses the -tinib INN stem for tyrosine kinase inhibitors, but was not submitted to the World Health Organisation for ratification.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 81.56
Molecular weight 444.23
XLogP 1.4
No. Lipinski's rules broken 0
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Canonical SMILES C#Cc1cccc(c1)NC1N=CN=C2C1C=C(NC(=O)N1CC3C(C1)CCN3C)C(=C2)OC
Isomeric SMILES C#Cc1cccc(c1)NC1N=CN=C2C1C=C(NC(=O)N1C[C@H]3[C@@H](C1)CCN3C)C(=C2)OC
InChI InChI=1S/C25H28N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,19,22,24,28H,8-9,13-14H2,2-3H3,(H,29,32)/t17-,19?,22+,24?/m1/s1
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Molecular structure representations generated using Open Babel