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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12528 emzeltrectinib
Synonyms Click here for help
example 36 [WO2018077246A1]
Database Links Click here for help
BindingDB Ligand 472759
CAS Registry No. 2223678-97-3 (source: WHO INN record)
GtoPdb PubChem SID 479821168
PubChem CID 134480550
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