zelatriazin (TAK-041)   Click here for help

GtoPdb Ligand ID: 11685

Synonyms: compound 56 [PMID: 34260228] | NBI-1065846 | NBI1065846 | TAK-041 | TAK041
Compound class: Synthetic organic
Comment: TAK-041 (NBI-1065846) is a clinical stage, orally active GPR139 agonist [1]. Its chemical structure has been matched to the INN zelatriazin.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 86.11
Molecular weight 392.11
XLogP 3.52
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Cn1nnc2c(c1=O)cccc2)N[C@H](c1ccc(cc1)OC(F)(F)F)C
Isomeric SMILES O=c1c2c(nnn1CC(=O)N[C@@H](C)c1ccc(cc1)OC(F)(F)F)cccc2
InChI InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 56 [PMID: 34260228] | NBI-1065846 | NBI1065846 | TAK-041 | TAK041
Database Links Click here for help
Specialist databases
GPCRdb Ligand zelatriazin (TAK-041)
Other databases
BindingDB Ligand 263368
ChEMBL Ligand CHEMBL4779773
GtoPdb PubChem SID 442878711
PubChem CID 121349608
Search Google for chemical match using the InChIKey JZGLECLGVQRPPI-NSHDSACASA-N
Search Google for chemicals with the same backbone JZGLECLGVQRPPI
UniChem Compound Search for chemical match using the InChIKey JZGLECLGVQRPPI-NSHDSACASA-N
UniChem Connectivity Search for chemical match using the InChIKey JZGLECLGVQRPPI-NSHDSACASA-N