emzeltrectinib   Click here for help

GtoPdb Ligand ID: 12377

Synonyms: example 36 [WO2018077246A1]
Compound class: Synthetic organic
Comment: This is the chemical structure for the INN emzeltrectinib. The structure is claimed in patent WO2018077246A1, as a neurotrophic receptor tyrosine kinase (NTRK) inhibitor [1]. Data from the patent indicates that the compound is equipotent against the 3 NTRK isoforms, TrkA, TrkB and TrkC.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 102.54
Molecular weight 376.13
XLogP 3.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES F[C@@H]1CN([C@H](C1)c1cc(F)ccc1F)c1ccn2c(n1)c(C(=O)N)c(n2)N
Isomeric SMILES C1[C@@H](CN([C@H]1c1c(ccc(c1)F)F)c1nc2c(c(nn2cc1)N)C(=O)N)F
InChI InChI=1S/C17H15F3N6O/c18-8-1-2-11(20)10(5-8)12-6-9(19)7-25(12)13-3-4-26-17(23-13)14(16(22)27)15(21)24-26/h1-5,9,12H,6-7H2,(H2,21,24)(H2,22,27)/t9-,12+/m0/s1
InChI Key YFTARXQOKASKBW-JOYOIKCWSA-N
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Molecular structure representations generated using Open Babel