varlitinib   Click here for help

GtoPdb Ligand ID: 7645

Synonyms: ARRY-334543 | ARRY334543
Compound class: Synthetic organic
Comment: Varlitinib selectively and reversibly binds to both EGFR and HER2 and prevents their phosphorylation and activation, and is being investigated for the treatment of some types of cancer. Some bioactivity data may be linked to the tosylate salt (PubChem CID 56842258).
This clinical candidate has completed Phase II clinical trials. Click here to view varlitinib trials registered with ClinicalTrials.gov.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 121.79
Molecular weight 466.1
XLogP 3.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1COC(=N1)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1nccs1
Isomeric SMILES C[C@@H]1COC(=N1)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1nccs1
InChI InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1
InChI Key UWXSAYUXVSFDBQ-CYBMUJFWSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel