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
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.
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