[3H]MRS1754   Click here for help

GtoPdb Ligand ID: 453

Synonyms: [3H]-MRS1754
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 134.8
Molecular weight 486.2
XLogP 5.44
No. Lipinski's rules broken 1
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Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C#N
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)Nc1ccc(cc1)C#N
InChI InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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Specialist databases
GPCRdb Ligand [3H]MRS1754
Other databases
ChEMBL Ligand CHEMBL273807
GtoPdb PubChem SID 135651182
PubChem CID 6603931
Search Google for chemical match using the InChIKey AJBBEYXFRYFVNM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AJBBEYXFRYFVNM
UniChem Compound Search for chemical match using the InChIKey AJBBEYXFRYFVNM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AJBBEYXFRYFVNM-UHFFFAOYSA-N

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MRS 1754 (links to external site)
Cat. No. 2752