PNU-120596   

GtoPdb Ligand ID: 3991

Synonyms: PNU-120,596
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 85.62
Molecular weight 311.07
XLogP 2.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(OC)c(cc1NC(=O)Nc1noc(c1)C)Cl
Isomeric SMILES COc1cc(OC)c(cc1NC(=O)Nc1noc(c1)C)Cl
InChI InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)
InChI Key CEIIEALEIHQDBX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
Synonyms
PNU-120,596
Database Links
CAS Registry No. 501925-31-1 (source: Scifinder)
ChEMBL Ligand CHEMBL257591
GtoPdb PubChem SID 178100817
PubChem CID 311434
Search Google for chemical match using the InChIKey CEIIEALEIHQDBX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CEIIEALEIHQDBX
Search UniChem for chemical match using the InChIKey CEIIEALEIHQDBX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CEIIEALEIHQDBX
Wikipedia PNU-120,596

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PNU 120596
Cat. No. 2498