NVP-TAE 226   Click here for help

GtoPdb Ligand ID: 9382

Synonyms: NVP-TAE226 [1] | TAE226 [2]
PDB Ligand
Compound class: Synthetic organic
Comment: NVP-TAE 226 is an experimental, non-selective, ATP-competitive inhibitor of FAK (focal adhesion kinase; official name protein tyrosine kinase 2) [2]. NVP-TAE 226 is not a selective compound and inhibits many other kinases in in vitro assays. An extended kinase selectivity profile for NVP-TAE 226 is provided in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 100.64
Molecular weight 468.17
XLogP 3.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1
Isomeric SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1
InChI InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChI Key UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
Synonyms Click here for help
NVP-TAE226 [1] | TAE226 [2]
Database Links Click here for help
BindingDB Ligand 50334594
ChEMBL Ligand CHEMBL458997
GtoPdb PubChem SID 328083484
PubChem CID 9934347
RCSB PDB Ligand BI9
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