AM6538

Ligand id: 9338

Name: AM6538

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 102.53
Molecular weight 541.13
XLogP 6.46
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-{4-[1-(2,4-dichlorophenyl)-4-methyl-3-[(piperidin-1-yl)carbamoyl]-1H-pyrazol-5-yl]phenyl}but-3-yn-1-yl nitrate
Synonyms
4-(4-(1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)-1 H-pyrazol-5- yl)phenyl)but-3-ynyl nitrate [2] | compound 10 [WO2010104488] | Example 2 [WO2010104488] [2]
Database Links
PubChem CID 46912833
RCSB PDB Ligand ZDG
Search Google for chemical match using the InChIKey KXXKUWQMQUYUSE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone KXXKUWQMQUYUSE
Search UniChem for chemical match using the InChIKey KXXKUWQMQUYUSE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone KXXKUWQMQUYUSE
Comments
AM6538 is a cannabinoid CB1 receptor antagonist, used to stabilise the receptor-ligand complex for crystalisation studies [1]. AM6538 is a derivative of AM251, a widely used rimonabant analogue.