agatoxin 489   Click here for help

GtoPdb Ligand ID: 2484

Synonyms: AG 489
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 6
Hydrogen bond donors 7
Rotatable bonds 23
Topological polar surface area 130.47
Molecular weight 489.38
XLogP 0.53
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NCCCNCCCCNCCCNCCCN(CCCNC(=O)Cc1c[nH]c2c1cccc2)O
Isomeric SMILES NCCCNCCCCNCCCNCCCN(CCCNC(=O)Cc1c[nH]c2c1cccc2)O
InChI InChI=1S/C26H47N7O2/c27-11-5-14-28-12-3-4-13-29-15-6-16-30-17-7-19-33(35)20-8-18-31-26(34)21-23-22-32-25-10-2-1-9-24(23)25/h1-2,9-10,22,28-30,32,35H,3-8,11-21,27H2,(H,31,34)
InChI Key LIURIBSBVUMOJS-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-hydroxyamino]propyl]-2-(1H-indol-3-yl)acetamide
Synonyms Click here for help
AG 489
Database Links Click here for help
CAS Registry No. 128549-96-2 (source: Scifinder)
ChEMBL Ligand CHEMBL3286869
GtoPdb PubChem SID 53801092
PubChem CID 131007
Search Google for chemical match using the InChIKey LIURIBSBVUMOJS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LIURIBSBVUMOJS
Search UniChem for chemical match using the InChIKey LIURIBSBVUMOJS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone LIURIBSBVUMOJS
Wikipedia Agatoxin_489