alsterpaullone   Click here for help

GtoPdb Ligand ID: 5925

Synonyms: 9-nitropaullone | NSC-705701
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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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
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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 Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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 Click here for help
9-nitropaullone | NSC-705701
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9687693
Reactome Reaction Reactome logo R-HSA-9687724
Other databases
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
SynPHARM 80337 (in complex with glycogen synthase kinase 3 beta)
UniChem Compound Search for chemical match using the InChIKey OLUKILHGKRVDCT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OLUKILHGKRVDCT-UHFFFAOYSA-N

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Tocris
Alsterpaullone (links to external site)
Cat. No. 6400