ML321

Ligand id: 8368

Name: ML321

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 113.93
Molecular weight 410.08
XLogP 2.89
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(11S)-5-methyl-6,11-dioxo-N-(2-thiophen-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
Synonyms
compound 65 [PMID 24666157]
Database Links
BindingDB Ligand 50003074
ChEMBL Ligand CHEMBL3234544
PubChem CID 57377246
Search Google for chemical match using the InChIKey YXLLQNMKIDBOGH-NDEPHWFRSA-N
Search Google for chemicals with the same backbone YXLLQNMKIDBOGH
Search UniChem for chemical match using the InChIKey YXLLQNMKIDBOGH-NDEPHWFRSA-N
Search UniChem for chemicals with the same backbone YXLLQNMKIDBOGH
Comments
ML321 is a dopamine D2 receptor selective antagonist [2] which is a suitable tool compound for the dissection of D2 receptor modulation in proof-of-concept animal studies and provides medicinal chemists a lead structure for the development of novel D2 receptor selective drugs.