CC-90005   Click here for help

GtoPdb Ligand ID: 11659

Synonyms: compound 57 [PMID: 34355886]
Compound class: Synthetic organic
Comment: CC-90005 is reported as a selective protein kinase C theta (PCKθ) inhibitor [1]. It was developed by Celgene for potential to inhibit TCR-mediated T cell activation, proliferation, and cytokine production, as an anti-inflammatory modality for the treatment of T cell-driven autoimmune diseases [2]. CC-90005 induces T cell anergy. It is >550-fold selective for PCKθ compared to PCKδ.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 128.87
Molecular weight 447.22
XLogP 2.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cnc(nc1N[C@@H]1CC[C@@H](C(C1)(C)C)O)NCc1cncnc1OCC(F)(F)C
Isomeric SMILES CC(F)(F)COc1c(CNc2nc(N[C@@H]3CC[C@H](O)C(C)(C)C3)c(cn2)C#N)cncn1
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
Synonyms Click here for help
compound 57 [PMID: 34355886]
Database Links Click here for help
PubChem CID 118162109
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