tuxobertinib   Click here for help

GtoPdb Ligand ID: 11676

Synonyms: BDTX-189 | BDTX189 | example 8 [US11034672B1]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for tuxobertinib from WHO Proposed list 125. This mapped to PubChem CID 154824631. Tuxobertinib (BDTX-189) is an irreversible, orally active, ATP-competitive EGFR/HER2 inhibitor. It is being developed by Black Diamond Therapeutics as a therapy for cancers that are driven by oncogenic allosteric, activating mutations of the EGFR and ErbB2 (HER2). It was designed to minimize EGFR-WT mediated toxicities. Tuxobertinib is one of the examples claimed in patent US11034672B1 [1].
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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 12
Topological polar surface area 110.73
Molecular weight 560.19
XLogP 3.02
No. Lipinski's rules broken 1
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Canonical SMILES C=CC(=O)Nc1cc2c(ncnc2cc1OCCN1CCOCC1)Nc1ccc(c(c1)Cl)OCc1ccccn1
Isomeric SMILES C=CC(=O)Nc1c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)OCc1ccccn1)Cl)OCCN1CCOCC1
InChI InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34)
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
11817 tuxobertinib
Synonyms Click here for help
BDTX-189 | BDTX189 | example 8 [US11034672B1]
Database Links Click here for help
CAS Registry No. 2414572-47-5 (source: WHO INN record)
GtoPdb PubChem SID 442878702
PubChem CID 154824631
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UniChem Compound Search for chemical match using the InChIKey HIBPKFXWOPYJPZ-UHFFFAOYSA-N
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