CC-99677   Click here for help

GtoPdb Ligand ID: 12167

Synonyms: CC99677
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CC-99677 is an oral, irreversible, covalent MAPK-activated protein kinase-2 (MK2) inhibitor [1]. It interacts with the sulphur atom of cysteine 140 in MK2's ATP binding site. CC-99677 is being explored as an alternative to direct p38 inhibitors, for potential to treat autoinflammatory diseases.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 126.5
Molecular weight 469.1
XLogP 3.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOCc1cnc(nc1Oc1ccc2c(n1)ccc1c2c2NC[C@H](NC(=O)c2s1)C)Cl
Isomeric SMILES CCOCc1cnc(nc1Oc1nc2c(cc1)c1c(cc2)sc2c1NC[C@H](NC2=O)C)Cl
InChI InChI=1S/C22H20ClN5O3S/c1-3-30-10-12-9-25-22(23)28-21(12)31-16-7-4-13-14(27-16)5-6-15-17(13)18-19(32-15)20(29)26-11(2)8-24-18/h4-7,9,11,24H,3,8,10H2,1-2H3,(H,26,29)/t11-/m1/s1
InChI Key PYOQIOLRFIRRSO-LLVKDONJSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
CC99677
Database Links Click here for help
GtoPdb PubChem SID 472319289
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