Sch.336   

GtoPdb Ligand ID: 9799

Synonyms: analog 4j [PMID: 15664857] | SCH-336 | SCH336
Compound class: Synthetic organic
Comment: Sch.336 is a novel inverse agonist that is selective for the cannabinoid receptor CB2 that is expressed on peripheral immune cells [1-2]. It is suitable for in vitro and in vivo studies.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 158.05
Molecular weight 539.07
XLogP 3.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(c(c1)S(=O)(=O)c1ccc(cc1)OC)S(=O)(=O)c1ccc(cc1)C(NS(=O)(=O)C)C
Isomeric SMILES COc1ccc(c(c1)S(=O)(=O)c1ccc(cc1)OC)S(=O)(=O)c1ccc(cc1)[C@@H](NS(=O)(=O)C)C
InChI InChI=1S/C23H25NO8S3/c1-16(24-33(4,25)26)17-5-10-20(11-6-17)34(27,28)22-14-9-19(32-3)15-23(22)35(29,30)21-12-7-18(31-2)8-13-21/h5-16,24H,1-4H3/t16-/m0/s1
InChI Key NXODIUKWAVUFGF-INIZCTEOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[(1S)-1-{4-[4-methoxy-2-(4-methoxybenzenesulfonyl)benzenesulfonyl]phenyl}ethyl]methanesulfonamide
Synonyms
analog 4j [PMID: 15664857] | SCH-336 | SCH336
Database Links
BindingDB Ligand 50160446
ChEMBL Ligand CHEMBL180465
GtoPdb PubChem SID 354702271
PubChem CID 10324989
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Tocris
SCH 336
Cat. No. 5815