AZ628   Click here for help

GtoPdb Ligand ID: 8475

Synonyms: AZ 628 | AZ-628
PDB Ligand
Compound class: Synthetic organic
Comment: AZ628 is an experimental inhibitor of RAF kinases [1]. Preclinical data for AZ628 was presented at the AACR Annual Meeting by Shen et al. in 2007 (Linking molecular characteristics to the pharmacological response of a panel of cancer cell lines to the BRAF inhibitor, AZ628).
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 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 99.81
Molecular weight 451.2
XLogP 4.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#CC(c1cccc(c1)C(=O)Nc1ccc(c(c1)Nc1ccc2c(c1)c(=O)n(cn2)C)C)(C)C
Isomeric SMILES N#CC(c1cccc(c1)C(=O)Nc1ccc(c(c1)Nc1ccc2c(c1)c(=O)n(cn2)C)C)(C)C
InChI InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
InChI Key ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
Synonyms Click here for help
AZ 628 | AZ-628
Database Links Click here for help
CAS Registry No. 878739-06-1
ChEMBL Ligand CHEMBL2144069
GtoPdb PubChem SID 252166684
PubChem CID 11676786
RCSB PDB Ligand B1E
Search Google for chemical match using the InChIKey ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZGBGPEDJXCYQPH
Search UniChem for chemical match using the InChIKey ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZGBGPEDJXCYQPH
SynPHARM 82209 (in complex with B-Raf proto-oncogene, serine/threonine kinase)

Product suppliers

View disclaimer

Tocris
AZ 628
Cat. No. 4836