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
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
Search UniChem for chemical match using the InChIKey JMYDHMCYZKRDPD-AWEZNQCLSA-N
Search UniChem for chemicals with the same backbone JMYDHMCYZKRDPD