zongertinib   Click here for help

GtoPdb Ligand ID: 12387

Synonyms: example I-01 [WO2021213800A1]
Compound class: Synthetic organic
Comment: This is the chemical structure for the INN zongertinib. It matches a compound claimed in Boehringer Ingelheim patent WO2021213800A1 (example I-01), in which it was tested for inhibitor activity at erb-b2 receptor tyrosine kinase 2 (ERBB2; HER2) [2]. I-01 is claimed to inhibit HER2 with exon 20 mutations, whilst sparing EGFR activity. It is potentially Boehringer's phase 1 clinical lead BI 1810631 (NCT04886804).
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 9
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 122.98
Molecular weight 535.24
XLogP 3.52
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C=CC(=O)NC1CCN(CC1)c1ncc2c(n1)c(ncn2)Nc1ccc(c(c1)C)Oc1ccc2c(c1)ncn2C
Isomeric SMILES Cc1c(ccc(c1)Nc1ncnc2cnc(nc12)N1CCC(CC1)NC(=O)C=C)Oc1cc2c(cc1)n(cn2)C
InChI InChI=1S/C29H29N9O2/c1-4-26(39)34-19-9-11-38(12-10-19)29-30-15-23-27(36-29)28(32-16-31-23)35-20-5-8-25(18(2)13-20)40-21-6-7-24-22(14-21)33-17-37(24)3/h4-8,13-17,19H,1,9-12H2,2-3H3,(H,34,39)(H,31,32,35)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
example I-01 [WO2021213800A1]
Database Links Click here for help
CAS Registry No. 2728667-27-2 (source: WHO INN record)
GtoPdb PubChem SID 479821178
PubChem CID 160283094
Search Google for chemical match using the InChIKey YSGNGFPNTLERCR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YSGNGFPNTLERCR
UniChem Compound Search for chemical match using the InChIKey YSGNGFPNTLERCR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YSGNGFPNTLERCR-UHFFFAOYSA-N