L-644,698   Click here for help

GtoPdb Ligand ID: 1879

Synonyms: L-644698 | L644698
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 103.14
Molecular weight 393.2
XLogP 4.35
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(CCN1C(CCCc2ccc(cc2)C(=O)O)SCC1=O)O
Isomeric SMILES CCCCCC(CCN1C(CCCc2ccc(cc2)C(=O)O)SCC1=O)O
InChI InChI=1S/C21H31NO4S/c1-2-3-4-7-18(23)13-14-22-19(24)15-27-20(22)8-5-6-16-9-11-17(12-10-16)21(25)26/h9-12,18,20,23H,2-8,13-15H2,1H3,(H,25,26)
InChI Key NDAXAJCKSWCWQI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-[3-(3-hydroxyoctyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]benzoic acid
Synonyms Click here for help
L-644698 | L644698
Database Links Click here for help
CAS Registry No. 72313-41-8 (source: Scifinder)
ChEMBL Ligand CHEMBL117168
GtoPdb PubChem SID 135650477
PubChem CID 9908595
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