compound 13 [PMID: 23098072]

Ligand id: 8888

Name: compound 13 [PMID: 23098072]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 41
Hydrogen bond donors 10
Rotatable bonds 107
Topological polar surface area 647.95
Molecular weight 2260.14
XLogP 10.98
No. Lipinski's rules broken 4

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[6-[2-[3-[3-[3-[2-[2-[3-[[2-[2-[[(2R)-1-[[2-[[(2R)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(1E,3E,5Z)-5-(1-ethyl-5-sulfonato-3H-indol-2-ylidene)penta-1,3-dienyl]-3H-indol-1-ium-5-sulfonate
Database Links
ChEMBL Ligand CHEMBL2179401
GtoPdb PubChem SID 310264669
PubChem CID 71462638
Search Google for chemical match using the InChIKey UNILWMWFPHPYOR-KXEYIPSPSA-M
Search Google for chemicals with the same backbone UNILWMWFPHPYOR
Search UniChem for chemical match using the InChIKey UNILWMWFPHPYOR-KXEYIPSPSA-M
Search UniChem for chemicals with the same backbone UNILWMWFPHPYOR
Comments
This is a dye-labelled Toll-like receptor 2 agonist, designed for targeted pancreatic cancer imaging [1]. The unlabelled compound (10; PubChem CID 71451937) has potential immunotherapeutic action.