L838417   

GtoPdb Ligand ID: 4241

Synonyms: L 838,417 | L-838417
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 83.02
Molecular weight 399.16
XLogP 5.9
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Fc1ccc(c(c1)c1nnc2n1nc(OCc1ncnn1C)c(c2)C(C)(C)C)F
Isomeric SMILES Fc1ccc(c(c1)c1nnc2n1nc(OCc1ncnn1C)c(c2)C(C)(C)C)F
InChI InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
InChI Key BQDUNOMMYOKHEP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-({[7-tert-butyl-3-(2,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole
Synonyms
L 838,417 | L-838417
Database Links
CAS Registry No. 286456-42-6 (source: Scifinder)
ChEBI CHEBI:435324
ChEMBL Ligand CHEMBL373250
GtoPdb PubChem SID 178101058
PubChem CID 9908880
Search Google for chemical match using the InChIKey BQDUNOMMYOKHEP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BQDUNOMMYOKHEP
Search UniChem for chemical match using the InChIKey BQDUNOMMYOKHEP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BQDUNOMMYOKHEP
Wikipedia L-838,417

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L-838,417
Cat. No. 3250