SP-4206

Ligand id: 9037

Name: SP-4206

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 191.3
Molecular weight 661.22
XLogP 2.77
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
5-[[2,3-dichloro-4-[5-[1-[2-[[(2R)-2-(diaminomethylideneamino)-4-methylpentanoyl]amino]acetyl]piperidin-4-yl]-1-methylpyrazol-3-yl]phenoxy]methyl]furan-2-carboxylic acid
Synonyms
compound 13 [PMID:12656598]
Database Links
ChEMBL Ligand CHEMBL429852
PubChem CID 5288251
RCSB PDB Ligand FRH
Search Google for chemical match using the InChIKey VNZHOIDQBPFEJU-OAQYLSRUSA-N
Search Google for chemicals with the same backbone VNZHOIDQBPFEJU
Search UniChem for chemical match using the InChIKey VNZHOIDQBPFEJU-OAQYLSRUSA-N
Search UniChem for chemicals with the same backbone VNZHOIDQBPFEJU
Comments
SP-4206 binds IL-2 and prevents ligand interaction with the IL-2 receptor [1-2]. The X-ray structure of SP-4206 bound to a dynamic hot spot on IL-2 is presented with PDB identifier 1PY2 [3].