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CC-90005 , CAS No.C608350, Inhibitor of protein kinase C delta;Inhibitor of protein kinase C theta
Basic Description Synonyms CC-90005 | UNII-GEZ43HM6NW | GEZ43HM6NW | 1799574-70-1 | CHEMBL4873647 | 5-Pyrimidinecarbonitrile, 2-(((4-(2,2-difluoropropoxy)-5-pyrimidinyl)methyl)amino)-4-(((1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl)amino)- | SCHEMBL16822024 | GTPL11659 | BDBM50573044 | AKOS040754863 | com Specifications & Purity Moligand™ Grade Moligand™ Action Type INHIBITOR Mechanism of action Inhibitor of protein kinase C delta;Inhibitor of protein kinase C theta
Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References The page will load shortly, Thanks for your patience!
Names and Identifiers IUPAC Name 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile INCHI InChI=1S/C21H27F2N7O2/c1-20(2)6-15(4-5-16(20)31)29-17-13(7-24)9-26-19(30-17)27-10-14-8-25-12-28-18(14)32-11-21(3,22)23/h8-9,12,15-16,31H,4-6,10-11H2,1-3H3,(H2,26,27,29,30)/t15-,16+/m1/s1 InChi Key FMKGJQHNYMWDFJ-CVEARBPZSA-N Canonical SMILES CC(F)(F)COc1c(CNc2nc(N[C@@H]3CC[C@H](O)C(C)(C)C3)c(cn2)C#N)cncn1 Isomeric SMILES CC1(C[C@@H](CC[C@@H]1O)NC2=NC(=NC=C2C#N)NCC3=CN=CN=C3OCC(C)(F)F)C PubChem CID 118162109
Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 447.500 g/mol XLogP3 3.700 Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 11 Rotatable Bond Count 8 Exact Mass 447.219 Da Monoisotopic Mass 447.219 Da Topological Polar Surface Area 129.000 Ų Heavy Atom Count 32 Formal Charge 0 Complexity 659.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 2 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
References 1. Zhang EY, Kong KF, Altman A. (2013) The yin and yang of protein kinase C-theta (PKCθ): a novel drug target for selective immunosuppression.. Adv Pharmacol, 66 (13): (267-312). [PMID:23433459 ] [10.1021/op500134e ] 2. Papa P, Whitefield B, Mortensen DS, Cashion D, Huang D, Torres E, Parnes J, Sapienza J, Hansen J, Correa M et al. . (2021) Discovery of the Selective Protein Kinase C-θ Kinase Inhibitor, CC-90005.. J Med Chem, 71 (13): (1755-70). [PMID:34355886 ] [10.1021/acs.jmedchem.1c00388 ]
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