emlenoflast   Click here for help

GtoPdb Ligand ID: 12172

Synonyms: Inzomelid | MCC-7840 | MCC7840
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Emlenoflast (MCC7840 [2]; formerly IZD 174) is one of a growing number of NLRP3 inflammasome inhibitors that have been developed for anti-inflammatory potential [3]. It was developed by Inflazome (acquired by Roche in 2020) as an orally bioavailable drug that is able to cross the blood-brain barrier.
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 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 101.47
Molecular weight 388.16
XLogP 3.6
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C(NS(=O)(=O)c1ccn(n1)C(C)C)Nc1c2CCCc2cc2c1CCC2
Isomeric SMILES CC(C)n1ccc(n1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2c1CCC2
InChI InChI=1S/C19H24N4O3S/c1-12(2)23-10-9-17(21-23)27(25,26)22-19(24)20-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h9-12H,3-8H2,1-2H3,(H2,20,22,24)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11688 emlenoflast
Synonyms Click here for help
Inzomelid | MCC-7840 | MCC7840
Database Links Click here for help
CAS Registry No. 1995067-59-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL4650350
GtoPdb PubChem SID 472319294
PubChem CID 122480653
Search Google for chemical match using the InChIKey MTOUOUSKXWSTAX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MTOUOUSKXWSTAX
Search PubMed clinical trials emlenoflast
Search PubMed titles emlenoflast
Search PubMed titles/abstracts emlenoflast
UniChem Compound Search for chemical match using the InChIKey MTOUOUSKXWSTAX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MTOUOUSKXWSTAX-UHFFFAOYSA-N