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 2.88
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]
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.
Database Links
BindingDB Ligand 50003074
ChEMBL Ligand CHEMBL3234544
GtoPdb PubChem SID 252166580
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