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
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
10897 xiliertinib
Synonyms Click here for help
HMPL-309 | HMPL309 | theliatinib
Database Links Click here for help
CAS Registry No. 1353644-70-8 (source: WHO INN record)
GtoPdb PubChem SID 363894223
PubChem CID 132992142
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