compound R-16 [PMID: 21967808]   Click here for help

GtoPdb Ligand ID: 8213

Compound class: Synthetic organic
Comment: Compound R-16 is reported in [1], a study to improve oral availability of 2,4-diaminopyrimidine c-Met (hepatocyte growth factor receptor) inhibitors.
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 11
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 140.38
Molecular weight 594.23
XLogP 4.59
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES CNC(=O)c1cccc(c1Nc1nc(ncc1Cl)Nc1ccc2c(c1)NC(=O)C(CC2(C)C)NC(=O)N1CCCC1)F
Isomeric SMILES CNC(=O)c1cccc(c1Nc1nc(ncc1Cl)Nc1ccc2c(c1)NC(=O)[C@@H](CC2(C)C)NC(=O)N1CCCC1)F
InChI InChI=1S/C29H32ClFN8O3/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38)/t22-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL1939491
GtoPdb PubChem SID 249565893
PubChem CID 56597775
Search Google for chemical match using the InChIKey HGSNUBHWAMMKIR-JOCHJYFZSA-N
Search Google for chemicals with the same backbone HGSNUBHWAMMKIR
UniChem Compound Search for chemical match using the InChIKey HGSNUBHWAMMKIR-JOCHJYFZSA-N
UniChem Connectivity Search for chemical match using the InChIKey HGSNUBHWAMMKIR-JOCHJYFZSA-N