GS39783   Click here for help

GtoPdb Ligand ID: 5446

Synonyms: GS-39783
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 4
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 118.28
Molecular weight 337.16
XLogP 5.43
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CSc1nc(NC2CCCC2)c(c(n1)NC1CCCC1)[N+](=O)[O-]
Isomeric SMILES CSc1nc(NC2CCCC2)c(c(n1)NC1CCCC1)[N+](=O)[O-]
InChI InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)
InChI Key GSGVDKOCBKBMGG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-N,6-N-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
Synonyms Click here for help
GS-39783
Database Links Click here for help
CAS Registry No. 39069-52-8
ChEMBL Ligand CHEMBL392394
GtoPdb PubChem SID 178102097
PubChem CID 6604928
RCSB PDB Ligand QDA
Search Google for chemical match using the InChIKey GSGVDKOCBKBMGG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GSGVDKOCBKBMGG
Search UniChem for chemical match using the InChIKey GSGVDKOCBKBMGG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone GSGVDKOCBKBMGG
Wikipedia GS-39783

Product suppliers

View disclaimer

Tocris
GS 39783
Cat. No. 2001