MMPIP   Click here for help

GtoPdb Ligand ID: 3341

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 70.15
Molecular weight 333.11
XLogP 4.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)c1cc2onc(c2c(=O)n1C)c1ccncc1
Isomeric SMILES COc1ccc(cc1)c1cc2onc(c2c(=O)n1C)c1ccncc1
InChI InChI=1S/C19H15N3O3/c1-22-15(12-3-5-14(24-2)6-4-12)11-16-17(19(22)23)18(21-25-16)13-7-9-20-10-8-13/h3-11H,1-2H3
InChI Key PDWYBOZNEVALOV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(4-methoxyphenyl)-5-methyl-3-(pyridin-4-yl)-4H,5H-[1,2]oxazolo[4,5-c]pyridin-4-one
Database Links Click here for help
CAS Registry No. 479077-02-6 (source: Scifinder)
ChEMBL Ligand CHEMBL593489
GtoPdb PubChem SID 178100371
PubChem CID 9945530
Search Google for chemical match using the InChIKey PDWYBOZNEVALOV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PDWYBOZNEVALOV
Search UniChem for chemical match using the InChIKey PDWYBOZNEVALOV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PDWYBOZNEVALOV
Wikipedia MMPIP