compound 14n [PMID: 25589934]   Click here for help

GtoPdb Ligand ID: 9423

Compound class: Synthetic organic
Comment: Compound 14n is an inhibitor of serum/glucocorticoid regulated kinases, with moderate selectivity for SGK1 and SGK2 over SGK3[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 3
Rotatable bonds 4
Topological polar surface area 135.03
Molecular weight 418.04
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1)c1cnc2c(n1)n[nH]c2N)F
Isomeric SMILES Clc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1)c1cnc2c(n1)n[nH]c2N)F
InChI InChI=1S/C17H12ClFN6O2S/c18-10-3-6-12(19)14(7-10)28(26,27)25-11-4-1-9(2-5-11)13-8-21-15-16(20)23-24-17(15)22-13/h1-8,25H,(H3,20,22,23,24)
InChI Key DDKHTWASHUKHLD-UHFFFAOYSA-N
References
1. Halland N, Schmidt F, Weiss T, Saas J, Li Z, Czech J, Dreyer M, Hofmeister A, Mertsch K, Dietz U et al.. (2015)
Discovery of N-[4-(1H-Pyrazolo[3,4-b]pyrazin-6-yl)-phenyl]-sulfonamides as Highly Active and Selective SGK1 Inhibitors.
ACS Med Chem Lett, 6 (1): 73-8. [PMID:25589934]