BRD3444

Ligand id: 9648

Name: BRD3444

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 65.04
Molecular weight 495.25
XLogP 4.83
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name
(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
Comments
BRD3444 is from a series of bicyclic azetidines with promising antimalarial activity [1].
Note this paper specifies more soluble but slightly less potent analogues likely to have the same mechanism of action including BRD7539 = PubChem CID 54650356 and BRD1095 = PubChem CID 91758335. Note also that BRD3444 has complex stereoisomers as PubChem same connectivity and via the UniChem InChIKey backbone search (see link below).

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
Database Links
ChEMBL Ligand CHEMBL3560390
GtoPdb PubChem SID 340590278
PubChem CID 54669399
Search Google for chemical match using the InChIKey OJOYTIQMDFICSJ-FRXPANAUSA-N
Search Google for chemicals with the same backbone OJOYTIQMDFICSJ
Search UniChem for chemical match using the InChIKey OJOYTIQMDFICSJ-FRXPANAUSA-N
Search UniChem for chemicals with the same backbone OJOYTIQMDFICSJ