mobocertinib   Click here for help

GtoPdb Ligand ID: 10468

Synonyms: AP32788 | example 94 [WO2015195228A1] | Exkivity® | TAK-788 | TAK788
Approved drug
mobocertinib is an approved drug (FDA (2021))
Compound class: Synthetic organic
Comment: Mobocertinib (TAK-788) is an oral EGFR/HER2 tyrosine kinase inhibitor that is claimed in Ariad Pharmaceuticals' patent WO2015195228A1 [2]. It inhibits EGFR and HER2 with activating/resistance mutations, including rare EGFR Ins20 (exon 20 insertion) resistance mutations [1,3] and was progressed by Takeda Pharmaceuticals as an advanced therapy for metastatic NSCLC with this exon 20 insertion [4-5].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 14
Topological polar surface area 113.85
Molecular weight 585.31
XLogP 4.42
No. Lipinski's rules broken 1
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Canonical SMILES C=CC(=O)Nc1cc(Nc2ncc(c(n2)c2cn(c3c2cccc3)C)C(=O)OC(C)C)c(cc1N(CCN(C)C)C)OC
Isomeric SMILES C=CC(=O)Nc1cc(Nc2ncc(c(n2)c2cn(c3c2cccc3)C)C(=O)OC(C)C)c(cc1N(CCN(C)C)C)OC
InChI InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2021))
IUPAC Name Click here for help
propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
International Nonproprietary Names Click here for help
INN number INN
11183 mobocertinib
Synonyms Click here for help
AP32788 | example 94 [WO2015195228A1] | Exkivity® | TAK-788 | TAK788
Database Links Click here for help
GtoPdb PubChem SID 385612228
PubChem CID 118607832
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UniChem Compound Search for chemical match using the InChIKey AZSRSNUQCUDCGG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AZSRSNUQCUDCGG-UHFFFAOYSA-N