NB-598   Click here for help

GtoPdb Ligand ID: 3103

Synonyms: NB 598
PDB Ligand
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 1
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 68.95
Molecular weight 449.18
XLogP 6.95
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCN(Cc1cccc(c1)OCc1scc(c1)c1cscc1)CC=CC#CC(C)(C)C
Isomeric SMILES CCN(Cc1cccc(c1)OCc1scc(c1)c1cscc1)C/C=C/C#CC(C)(C)C
InChI InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
InChI Key KIRGLCXNEVICOG-SOFGYWHQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](ethyl)[(3-{[4-(thiophen-3-yl)thiophen-2-yl]methoxy}phenyl)methyl]amine
Synonyms Click here for help
NB 598
Database Links Click here for help
CAS Registry No. 131060-14-5 (source: Scifinder)
ChEMBL Ligand CHEMBL27885
GtoPdb PubChem SID 135650692
PubChem CID 6443223
RCSB PDB Ligand EMV
Search Google for chemical match using the InChIKey KIRGLCXNEVICOG-SOFGYWHQSA-N
Search Google for chemicals with the same backbone KIRGLCXNEVICOG
Search UniChem for chemical match using the InChIKey KIRGLCXNEVICOG-SOFGYWHQSA-N
Search UniChem for chemicals with the same backbone KIRGLCXNEVICOG