PNU-120596   Click here for help

GtoPdb Ligand ID: 3991

Synonyms: PNU-120,596
PDB Ligand
Compound class: Synthetic organic

PNU-120596 is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
Synonyms Click here for help
PNU-120,596
Database Links Click here for help
CAS Registry No. 501925-31-1 (source: Scifinder)
ChEMBL Ligand CHEMBL257591
GtoPdb PubChem SID 178100817
PubChem CID 311434
RCSB PDB Ligand I34
Search Google for chemical match using the InChIKey CEIIEALEIHQDBX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CEIIEALEIHQDBX
UniChem Compound Search for chemical match using the InChIKey CEIIEALEIHQDBX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CEIIEALEIHQDBX-UHFFFAOYSA-N
Wikipedia PNU-120,596

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MedChemExpress
PNU-120596 (links to external site)
Cat. No. HY-12152