α5IA   

GtoPdb Ligand ID: 4095

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 109.05
Molecular weight 362.12
XLogP 4.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cn1nnc(c1)COc1nn2c(nnc2c2c1cccc2)c1noc(c1)C
Isomeric SMILES Cn1nnc(c1)COc1nn2c(nnc2c2c1cccc2)c1noc(c1)C
InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3
InChI Key NZMJFRXKGUCYNP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-methyl-4-({[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy}methyl)-1H-1,2,3-triazole
Database Links
ChEMBL Ligand CHEMBL306422
GtoPdb PubChem SID 178100918
PubChem CID 6918451
Search Google for chemical match using the InChIKey NZMJFRXKGUCYNP-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey NZMJFRXKGUCYNP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone NZMJFRXKGUCYNP
Wikipedia ?5IA