2-TEDC   Click here for help

GtoPdb Ligand ID: 11394

Synonyms: compound 24 [PMID: 2016727]
Compound class: Synthetic organic
Comment: 2-TEDC is used as 5-, 12- and 15-lipoxygenase inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 118.79
Molecular weight 315.06
XLogP 2.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#C/C(=C\c1ccc(c(c1)O)O)/C(=O)OCCc1cccs1
Isomeric SMILES N#C/C(=C\c1ccc(c(c1)O)O)/C(=O)OCCc1cccs1
InChI InChI=1S/C16H13NO4S/c17-10-12(8-11-3-4-14(18)15(19)9-11)16(20)21-6-5-13-2-1-7-22-13/h1-4,7-9,18-19H,5-6H2/b12-8+
InChI Key KCGLTUBCAGZLHP-XYOKQWHBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-thiophen-2-ylethyl (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms Click here for help
compound 24 [PMID: 2016727]
Database Links Click here for help
BindingDB Ligand 50011938
CAS Registry No. 132465-10-2 (source: PubChem)
ChEMBL Ligand CHEMBL37081
GtoPdb PubChem SID 440816763
PubChem CID 6069552
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