defoslimod

Ligand id: 9024

Name: defoslimod

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 22
Hydrogen bond donors 11
Rotatable bonds 48
Topological polar surface area 366.48
Molecular weight 1134.63
XLogP 10.1
No. Lipinski's rules broken 4

Molecular properties generated using the CDK

Classification
Compound class Natural product or derivative
International Nonproprietary Names
INN number INN
7734 defoslimod
Synonyms
OM 174 | OM-174
Database Links
CAS Registry No. 171092-39-0 (source: INN record in Proposed list 79)
ChEBI CHEBI:34898
ChEMBL Ligand CHEMBL2105854
PubChem CID 70693522
Search Google for chemical match using the InChIKey GOWLTLODGKPXMN-MEKRSRHXSA-N
Search Google for chemicals with the same backbone GOWLTLODGKPXMN
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Search UniChem for chemical match using the InChIKey GOWLTLODGKPXMN-MEKRSRHXSA-N
Search UniChem for chemicals with the same backbone GOWLTLODGKPXMN
Comments
Defoslimod is an analogue of lipopolysaccharide endotoxin-derived lipid A obtained from E. coli [1]. It was developed as an immunotherapeutic agent for the treatment of cancer. Defoslimod acts as an agonist of Toll-like receptors 2 and 4 (TLR2 and TLR4) [2].
We show the structure with chemical formula provided in the INN record for the compound (C52H100N2O20P2). PubChem CID 56841121, which claims to represent defoslimod has an extra carbon atom and two associated hydrogens (C53H102N2O20P2). But note also that the structure reported in [1] only has 51 carbon atoms.