alsterpaullone 2-cyanoethyl   Click here for help

GtoPdb Ligand ID: 5926

Synonyms: alsterpaullone derivative7
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 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 111.82
Molecular weight 346.11
XLogP 2.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N#CCCc1ccc2c(c1)c1[nH]c3c(c1CC(=O)N2)cc(cc3)[N+](=O)[O-]
Isomeric SMILES N#CCCc1ccc2c(c1)c1[nH]c3c(c1CC(=O)N2)cc(cc3)[N+](=O)[O-]
InChI InChI=1S/C19H14N4O3/c20-7-1-2-11-3-5-17-15(8-11)19-14(10-18(24)21-17)13-9-12(23(25)26)4-6-16(13)22-19/h3-6,8-9,22H,1-2,10H2,(H,21,24)
InChI Key UBLFSMURWWWWMH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{14-nitro-9-oxo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2,4,6,12,14,16-heptaen-4-yl}propanenitrile
Synonyms Click here for help
alsterpaullone derivative7
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9687664
Reactome Reaction Reactome logo R-HSA-9687724
Other databases
CAS Registry No. 852527-97-0
ChEMBL Ligand CHEMBL260138
GtoPdb PubChem SID 178102549
PubChem CID 16760286
Search Google for chemical match using the InChIKey UBLFSMURWWWWMH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UBLFSMURWWWWMH
Search UniChem for chemical match using the InChIKey UBLFSMURWWWWMH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UBLFSMURWWWWMH