UCL1848   Click here for help

GtoPdb Ligand ID: 2321

Synonyms: UCL-1848
Compound class: Synthetic organic
Comment: There is some ambiguity surrounding the exact stereochemistry of UCL1848. We have chosen to display the structure without specified stereochemistry, whilst ChEMBL show represent the structure with the entry CHEMBL1185552.
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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 0
Topological polar surface area 31.82
Molecular weight 426.28
XLogP 8.21
No. Lipinski's rules broken 1
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Canonical SMILES C1CCNc2cc[n+](c3c2cccc3)CCCCC[n+]2ccc(NCC1)c1ccccc21
Isomeric SMILES C1CCNc2cc[n+](c3c2cccc3)CCCCC[n+]2ccc(NCC1)c1ccccc21
InChI InChI=1S/C28H32N4/c1-7-17-29-25-15-21-31(27-13-5-3-11-23(25)27)19-9-2-10-20-32-22-16-26(30-18-8-1)24-12-4-6-14-28(24)32/h3-6,11-16,21-22H,1-2,7-10,17-20H2/p+2
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
GtoPdb PubChem SID 135651296
PubChem CID 9811445
Search Google for chemical match using the InChIKey IOXVWOJJNCBJBX-UHFFFAOYSA-P
Search Google for chemicals with the same backbone IOXVWOJJNCBJBX
UniChem Compound Search for chemical match using the InChIKey IOXVWOJJNCBJBX-UHFFFAOYSA-P
UniChem Connectivity Search for chemical match using the InChIKey IOXVWOJJNCBJBX-UHFFFAOYSA-P