alsterpaullone   

GtoPdb Ligand ID: 5925

Synonyms: 9-nitropaullone | NSC-705701
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 88.03
Molecular weight 293.08
XLogP 2.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)[N+](=O)[O-]
Isomeric SMILES O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)[N+](=O)[O-]
InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
InChI Key OLUKILHGKRVDCT-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2,4,6,12,14,16-heptaen-9-one
Synonyms
9-nitropaullone | NSC-705701
Database Links
CAS Registry No. 237430-03-4
ChEMBL Ligand CHEMBL50894
DrugBank Ligand DB04014
GtoPdb PubChem SID 178102548
PubChem CID 5005498
RCSB PDB Ligand ATU
Search Google for chemical match using the InChIKey OLUKILHGKRVDCT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OLUKILHGKRVDCT
Search UniChem for chemical match using the InChIKey OLUKILHGKRVDCT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OLUKILHGKRVDCT
SynPHARM 80337 (in complex with glycogen synthase kinase 3 beta)

Product suppliers

View disclaimer

Tocris
Alsterpaullone
Cat. No. 6400