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
SMILES / InChI / InChIKey
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)
InChI Key SMPGEBOIKULBCT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
Synonyms Click here for help
NG25
Database Links Click here for help
CAS Registry No. 1315355-93-1
GtoPdb PubChem SID 249565754
PubChem CID 53340664
RCSB PDB Ligand NG2
Search Google for chemical match using the InChIKey SMPGEBOIKULBCT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SMPGEBOIKULBCT
Search UniChem for chemical match using the InChIKey SMPGEBOIKULBCT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SMPGEBOIKULBCT
SynPHARM 81137 (in complex with mitogen-activated protein kinase kinase kinase 7)

Product suppliers

View disclaimer

Tocris
NG 25
Cat. No. 5429