compound 33 [PMID: 19364658]   Click here for help

GtoPdb Ligand ID: 8163

Compound class: Synthetic organic
Comment: Compound 33 is a small molecule analogue designed and assessed for inhibitory activity against mitogen activated protein kinase-activated protein kinase 2 (MK2) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 134.41
Molecular weight 338.1
XLogP 0.44
No. Lipinski's rules broken 0
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Canonical SMILES Oc1cccc(c1)C(C(=O)N)NC1=C(C(=O)C1=O)Nc1ccncc1
Isomeric SMILES Oc1cccc(c1)C(C(=O)N)NC1=C(C(=O)C1=O)Nc1ccncc1
InChI InChI=1S/C17H14N4O4/c18-17(25)12(9-2-1-3-11(22)8-9)21-14-13(15(23)16(14)24)20-10-4-6-19-7-5-10/h1-8,12,21-22H,(H2,18,25)(H,19,20)
1. Lovering F, Kirincich S, Wang W, Combs K, Resnick L, Sabalski JE, Butera J, Liu J, Parris K, Telliez JB. (2009)
Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2).
Bioorg Med Chem, 17 (9): 3342-51. [PMID:19364658]