bradyzide   Click here for help

GtoPdb Ligand ID: 680

Compound class: Synthetic organic
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 10
Hydrogen bond donors 4
Rotatable bonds 18
Topological polar surface area 192.66
Molecular weight 682.27
XLogP 4.78
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CN(CCN(C)C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NNC(=S)NC(c1ccccc1)c1ccccc1
Isomeric SMILES CN(CCN(C)C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])NNC(=S)NC(c1ccccc1)c1ccccc1
InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)/t28-/m0/s1
InChI Key ZIBIVIRBYMBEHZ-NDEPHWFRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-N-[2-(2-dimethylaminoethyl-methylamino)ethyl]-1-[4-[2-[di(phenyl)methylcarbamothioyl]hydrazinyl]-3-nitrophenyl]sulfonylpyrrolidine-2-carboxamide
Database Links Click here for help
BindingDB Ligand 50113263
CAS Registry No. 263011-13-8 (source: Scifinder)
ChEMBL Ligand CHEMBL308468
GtoPdb PubChem SID 135650020
PubChem CID 5312119
Search Google for chemical match using the InChIKey ZIBIVIRBYMBEHZ-NDEPHWFRSA-N
Search Google for chemicals with the same backbone ZIBIVIRBYMBEHZ
Search UniChem for chemical match using the InChIKey ZIBIVIRBYMBEHZ-NDEPHWFRSA-N
Search UniChem for chemicals with the same backbone ZIBIVIRBYMBEHZ