olafertinib   Click here for help

GtoPdb Ligand ID: 9863

Synonyms: CK101 | CK‐101 | Example 153 [US20170050936A1] | RX-518 | RX518
Compound class: Synthetic organic
Comment: Olafertinib (CK‐101) is an orally available third-generation, selective inhibitor of epidermal growth factor receptor (EGFR) harbouring activating mutations (e.g. the resistance mutation T790M, the L858R mutation and the exon 19 deletion (del 19) mutation). It is an irreversible (covalent binding) inhibitor with minimal activity towards the wild type EGFR. The chemical structure is claimed as Example 153 in patent US20170050936A1 [2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 93.62
Molecular weight 530.22
XLogP 4.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCN1CCN(CC1)c1ccc(c(c1F)F)Nc1ncc2c(n1)c(ccc2)c1cccc(c1)NC(=O)C=C
Isomeric SMILES OCCN1CCN(CC1)c1ccc(c(c1F)F)Nc1ncc2c(n1)c(ccc2)c1cccc(c1)NC(=O)C=C
InChI InChI=1S/C29H28F2N6O2/c1-2-25(39)33-21-7-3-5-19(17-21)22-8-4-6-20-18-32-29(35-28(20)22)34-23-9-10-24(27(31)26(23)30)37-13-11-36(12-14-37)15-16-38/h2-10,17-18,38H,1,11-16H2,(H,33,39)(H,32,34,35)
InChI Key IDRGFNPZDVBSSE-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel