MRK016   

GtoPdb Ligand ID: 4257

Synonyms: MRK 016 | MRK-016
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 109.05
Molecular weight 368.17
XLogP 1.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1onc(c1)c1nncc2n1nc(c2C(C)(C)C)OCc1ncnn1C
Isomeric SMILES Cc1onc(c1)c1nncc2n1nc(c2C(C)(C)C)OCc1ncnn1C
InChI InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
InChI Key QYSYOGCIDRANAR-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-({[3-tert-butyl-7-(5-methyl-1,2-oxazol-3-yl)pyrazolo[1,5-d][1,2,4]triazin-2-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole
Synonyms
MRK 016 | MRK-016
Database Links
CAS Registry No. 342652-67-9 (source: Scifinder)
ChEBI CHEBI:416901
ChEMBL Ligand CHEMBL363211
GtoPdb PubChem SID 178101074
PubChem CID 6918583
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Tocris
MRK 016
Cat. No. 3817