PSB36   

GtoPdb Ligand ID: 3285

Synonyms: PSB-36
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.91
Molecular weight 386.23
XLogP 4.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCCn1c2[nH]c(nc2c(=O)n(c1=O)CCCC)C12CC3CC2CC(C1)C3
Isomeric SMILES OCCCn1c2[nH]c(nc2c(=O)n(c1=O)CCCC)C12CC3CC2CC(C1)C3
InChI InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
InChI Key CIBIXJYFYPFMTN-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-butyl-8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3-(3-hydroxypropyl)-3,7-dihydro-1H-purine-2,6-dione
Synonyms
PSB-36
Database Links
CAS Registry No. 524944-72-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1316674
GtoPdb PubChem SID 178100326
PubChem CID 11689583
Search Google for chemical match using the InChIKey CIBIXJYFYPFMTN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CIBIXJYFYPFMTN
Search UniChem for chemical match using the InChIKey CIBIXJYFYPFMTN-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CIBIXJYFYPFMTN

Product suppliers

View disclaimer

Tocris
PSB 36
Cat. No. 2019