NG-25   Click here for help

GtoPdb Ligand ID: 8074

Synonyms: NG25
PDB Ligand
Compound class: Synthetic organic
Comment: NG-25 is an experimental inhibitor of several protein kinease, including mitogen-activated protein kinase kinase kinase 7 (TAK1, aka TGF-β-activated kinase 1), but it is not selective. Results from a screening set are provided by Tan et al (2015) [2].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 73.49
Molecular weight 537.24
XLogP 5.07
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)Oc1ccnc2c1cc[nH]2)C
Isomeric SMILES CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)Oc1ccnc2c1cc[nH]2)C
InChI InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
1. Meng F, Li Y, Tian X, Fu L, Yin Y, Sui C, Ma P, Jiang Y. (2014)
Identification of TGF-β-activated kinase 1 as a possible novel target for renal cell carcinoma intervention.
Biochem Biophys Res Commun, 453 (1): 106-11. [PMID:25261726]
2. Tan L, Nomanbhoy T, Gurbani D, Patricelli M, Hunter J, Geng J, Herhaus L, Zhang J, Pauls E, Ham Y et al.. (2015)
Discovery of Type II Inhibitors of TGFβ-Activated Kinase 1 (TAK1) and Mitogen-Activated Protein Kinase Kinase Kinase Kinase 2 (MAP4K2).
J Med Chem, 58 (1): 183-96. [PMID:25075558]