compound 22a [PMID: 21688779]   Click here for help

GtoPdb Ligand ID: 6231

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 2
Topological polar surface area 94.73
Molecular weight 283.09
XLogP 2.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES c1ccc(nc1)Nc1sc2c(n1)c1c[nH]nc1CCC2
Isomeric SMILES c1ccc(nc1)Nc1sc2c(n1)c1c[nH]nc1CCC2
InChI InChI=1S/C14H13N5S/c1-2-7-15-12(6-1)17-14-18-13-9-8-16-19-10(9)4-3-5-11(13)20-14/h1-2,6-8H,3-5H2,(H,16,19)(H,15,17,18)
InChI Key DBISXWCOHGUFSF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(pyridin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.0^{2,6}]trideca-1(13),2(6),3,10-tetraen-4-amine
Database Links Click here for help
ChEMBL Ligand CHEMBL1830707
GtoPdb PubChem SID 178102852
PubChem CID 46836562
Search Google for chemical match using the InChIKey DBISXWCOHGUFSF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DBISXWCOHGUFSF
Search UniChem for chemical match using the InChIKey DBISXWCOHGUFSF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone DBISXWCOHGUFSF

Product suppliers

View disclaimer

Tocris
TC-N 22A
Cat. No. 4370