abivertinib   Click here for help

GtoPdb Ligand ID: 10044

Synonyms: AC0010 | AC0010MA | avitinib (superceded INN)
Compound class: Synthetic organic
Comment: Abivertinib (AC0010) is an orally active, irreversible EGFR inhibitor that selectively targets mutated EGFRs, and was designed to overcome T790M-induced resistance in tumours [2]. It may also inhibit BTK, thus offering extended clinical utility [3]. We show the structure for the free base form of the compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 98.41
Molecular weight 487.21
XLogP 4.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(c(c2)F)N2CCN(CC2)C)nc2c1cc[nH]2
Isomeric SMILES C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(c(c2)F)N2CCN(CC2)C)nc2c1cc[nH]2
InChI InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)
InChI Key UOFYSRZSLXWIQB-UHFFFAOYSA-N