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.
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 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
SMILES / InChI / InChIKey
Click here for help
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
InChI Key HJXSISWJKLMCHI-FIFRQSLGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxy-4,4a-dihydroquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
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
Search Google for chemical match using the InChIKey HJXSISWJKLMCHI-FIFRQSLGSA-N
Search Google for chemicals with the same backbone HJXSISWJKLMCHI
Search PubMed clinical trials xiliertinib
Search PubMed titles xiliertinib
Search PubMed titles/abstracts xiliertinib
UniChem Compound Search for chemical match using the InChIKey HJXSISWJKLMCHI-FIFRQSLGSA-N
UniChem Connectivity Search for chemical match using the InChIKey HJXSISWJKLMCHI-FIFRQSLGSA-N