compound 27 [PMID: 21123062]   

GtoPdb Ligand ID: 8210

Compound class: Synthetic organic
Comment: Compound 27 is reported in a medicinal chemistry study to identify novel c-MET (hepatocyte growth factor receptor) inhibitors [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 99.25
Molecular weight 510.19
XLogP 5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)c1cccc(c1Nc1nc(ncc1Cl)Nc1ccc2c(c1)N(CC)C(=O)CCC2(C)C)F
Isomeric SMILES CNC(=O)c1cccc(c1Nc1nc(ncc1Cl)Nc1ccc2c(c1)N(CC)C(=O)CCC2(C)C)F
InChI InChI=1S/C26H28ClFN6O2/c1-5-34-20-13-15(9-10-17(20)26(2,3)12-11-21(34)35)31-25-30-14-18(27)23(33-25)32-22-16(24(36)29-4)7-6-8-19(22)28/h6-10,13-14H,5,11-12H2,1-4H3,(H,29,36)(H2,30,31,32,33)
InChI Key KHBUKOVUBUJCGM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
Comments
Compound 27 is reported in a medicinal chemistry study to identify novel c-MET (hepatocyte growth factor receptor) inhibitors [1].
Database Links
BindingDB Ligand 50334085
ChEMBL Ligand CHEMBL1644812
GtoPdb PubChem SID 249565890
PubChem CID 50942314
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