compound 41 [PMID: 25000588]

Ligand id: 9349

Name: compound 41 [PMID: 25000588]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 77.99
Molecular weight 369.14
XLogP 2.88
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(1R)-1-methyl-9-[(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
Database Links
BindingDB Ligand 50028445
GtoPdb PubChem SID 328083451
PubChem CID 76285722
Search Google for chemical match using the InChIKey OUZPGLCFBNPQPF-MRVPVSSYSA-N
Search Google for chemicals with the same backbone OUZPGLCFBNPQPF
Search UniChem for chemical match using the InChIKey OUZPGLCFBNPQPF-MRVPVSSYSA-N
Search UniChem for chemicals with the same backbone OUZPGLCFBNPQPF
Comments
Compound 41 [PMID: 25000588] is a selective and orally active inhibitor of protein kinase Cθ (PKCθ), identified using structure-based drug design [1]. PKCθ is a drug target for autoimmune diseases including rheumatoid arthritis (RA), inflammatory bowel disease (IBD), and psoriasis.