SP-4206   Click here for help

GtoPdb Ligand ID: 9037

Synonyms: compound 13 [PMID:12656598] | SP4206 [3]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: SP-4206 is a small molecule protein-protein interaction inhibitor. It binds IL-2 and prevents its interaction with the IL-2 receptor α [1-2]. The X-ray structure of SP-4206 bound to a dynamic hot spot on IL-2 is presented with PDB identifier 1PY2 [4].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 191.3
Molecular weight 661.22
XLogP 3.25
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CC(CC(C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(o1)C(=O)O)N=C(N)N)C
Isomeric SMILES CC(C[C@H](C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(o1)C(=O)O)N=C(N)N)C
InChI InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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 Click here for help
compound 13 [PMID:12656598] | SP4206 [3]
Database Links Click here for help
ChEMBL Ligand CHEMBL429852
GtoPdb PubChem SID 315661122
PubChem CID 5288251
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