compound 4g [PMID: 22595175]   Click here for help

GtoPdb Ligand ID: 8626

Compound class: Synthetic organic
Comment: Compound 4g is reported as an inhibitor of proteinase 3 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 72.91
Molecular weight 263.08
XLogP 1.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C(=O)N1C(=O)OC(C1=O)(C)C
Isomeric SMILES COc1ccc(cc1)C(=O)N1C(=O)OC(C1=O)(C)C
InChI InChI=1S/C13H13NO5/c1-13(2)11(16)14(12(17)19-13)10(15)8-4-6-9(18-3)7-5-8/h4-7H,1-3H3
InChI Key ZYRNCIWULACSEK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-methoxybenzoyl)-5,5-dimethyl-1,3-oxazolidine-2,4-dione
Database Links Click here for help
ChEMBL Ligand CHEMBL2029556
GtoPdb PubChem SID 252166826
PubChem CID 66561876
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