ML381   Click here for help

GtoPdb Ligand ID: 8591

Synonyms: VU0488130-1
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 85.53
Molecular weight 379.15
XLogP 2.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)C(c1ccccn1)C
Isomeric SMILES CN(C(=O)c1noc(c1)COc1cccc(c1)C(=O)C)[C@H](c1ccccn1)C
InChI InChI=1S/C21H21N3O4/c1-14(19-9-4-5-10-22-19)24(3)21(26)20-12-18(28-23-20)13-27-17-8-6-7-16(11-17)15(2)25/h4-12,14H,13H2,1-3H3/t14-/m0/s1
InChI Key JMYDHMCYZKRDPD-AWEZNQCLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(3-acetylphenoxy)methyl]-N-methyl-N-[(1S)-1-pyridin-2-ylethyl]-1,2-oxazole-3-carboxamide
Synonyms Click here for help
VU0488130-1
Database Links Click here for help
Specialist databases
GPCRdb Ligand ML381
Other databases
ChEMBL Ligand CHEMBL3185781
GtoPdb PubChem SID 252166792
PubChem CID 42519285
Search Google for chemical match using the InChIKey JMYDHMCYZKRDPD-AWEZNQCLSA-N
Search Google for chemicals with the same backbone JMYDHMCYZKRDPD
UniChem Compound Search for chemical match using the InChIKey JMYDHMCYZKRDPD-AWEZNQCLSA-N
UniChem Connectivity Search for chemical match using the InChIKey JMYDHMCYZKRDPD-AWEZNQCLSA-N