SN6   

GtoPdb Ligand ID: 4666

Synonyms: SN-6999 | SN6999
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 60.92
Molecular weight 461.22
XLogP 7.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES C[n+]1ccc(cc1)Nc1ccc(cc1)NC(=O)c1ccc(cc1)Nc1cc[n+](c2c1cccc2)C
Isomeric SMILES C[n+]1ccc(cc1)Nc1ccc(cc1)NC(=O)c1ccc(cc1)Nc1cc[n+](c2c1cccc2)C
InChI InChI=1S/C29H25N5O/c1-33-18-15-25(16-19-33)30-22-11-13-24(14-12-22)32-29(35)21-7-9-23(10-8-21)31-27-17-20-34(2)28-6-4-3-5-26(27)28/h3-20H,1-2H3,(H,32,35)/p+2
InChI Key PMCURUPNDHFYCG-UHFFFAOYSA-P
Classification
Compound class Synthetic organic
IUPAC Name
1-methyl-4-{[4-({4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolin-1-ium
Synonyms
SN-6999 | SN6999
Database Links
ChEMBL Ligand CHEMBL287331
GtoPdb PubChem SID 178101381
PubChem CID 128904
RCSB PDB Ligand SN6
Search Google for chemical match using the InChIKey PMCURUPNDHFYCG-UHFFFAOYSA-P
Search Google for chemicals with the same backbone PMCURUPNDHFYCG
Search UniChem for chemical match using the InChIKey PMCURUPNDHFYCG-UHFFFAOYSA-P
Search UniChem for chemicals with the same backbone PMCURUPNDHFYCG