compound 41 [PMID: 25000588]   Click here for help

GtoPdb Ligand ID: 9349

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: 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. It was tested in preclinical studies.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 77.99
Molecular weight 369.14
XLogP 2.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NN=C2N(C1C)c1cc(NC3(C)CNC3)c(cc1OC2)C(F)(F)F
Isomeric SMILES O=C1NN=C2N([C@@H]1C)c1cc(NC3(C)CNC3)c(cc1OC2)C(F)(F)F
InChI InChI=1S/C16H18F3N5O2/c1-8-14(25)23-22-13-5-26-12-3-9(16(17,18)19)10(4-11(12)24(8)13)21-15(2)6-20-7-15/h3-4,8,20-21H,5-7H2,1-2H3,(H,23,25)/t8-/m1/s1
InChI Key OUZPGLCFBNPQPF-MRVPVSSYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(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 Click here for help
BindingDB Ligand 50028445
GtoPdb PubChem SID 328083451
PubChem CID 76285722
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