BLU945   Click here for help

GtoPdb Ligand ID: 11948

Synonyms: BLU 945 | BLU-945 | Compound 150 [WO2021133809A1]
Compound class: Synthetic organic
Comment: BLU945 is a potent, non-covalent, and orally available EGFR inhibitor (4th generation), that was designed to inhibit the EGFR pathway and provide anti-tumour activity in NSCLC with EGFR resistance mutations (EGFR with T790M/C797S triple mutant; confers resistance to the 3rd generation EGFR inhibitor osimertinib). Its structure was revealed during the 'first disclosure' session at the ACS Spring 2022 meeting, and this was matched by the Guide to PHARMACOLOGY team to one of the structures (compound 150) in Blueprint Medicines' patent WO2021133809A1 [1]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 108.93
Molecular weight 556.26
XLogP 6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CO[C@@H]1CCN(C[C@@H]1F)c1nccc(n1)Nc1ncc2c(c1)c(ccc2N1C[C@@H]([C@H]1C)CS(=O)(=O)C)C(C)C
Isomeric SMILES CO[C@@H]1CCN(C[C@@H]1F)c1nccc(Nc2ncc3c(ccc(C(C)C)c3c2)N2C[C@H](CS(=O)(=O)C)[C@H]2C)n1
InChI InChI=1S/C28H37FN6O3S/c1-17(2)20-6-7-24(35-14-19(18(35)3)16-39(5,36)37)22-13-31-27(12-21(20)22)32-26-8-10-30-28(33-26)34-11-9-25(38-4)23(29)15-34/h6-8,10,12-13,17-19,23,25H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/t18-,19-,23+,25-/m1/s1
InChI Key LIMFPAAAIVQRRD-BCGVJQADSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
Synonyms Click here for help
BLU 945 | BLU-945 | Compound 150 [WO2021133809A1]
Database Links Click here for help
GtoPdb PubChem SID 461663503
PubChem CID 156538665
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