SR48527   Click here for help

GtoPdb Ligand ID: 1581

Synonyms: SR 48527 | SR-48527
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 9
Topological polar surface area 115.05
Molecular weight 548.18
XLogP 3.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)NC(C1CCCCC1)C(=O)O)OC
Isomeric SMILES COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)N[C@@H](C1CCCCC1)C(=O)O)OC
InChI InChI=1S/C29H29ClN4O5/c1-38-24-9-6-10-25(39-2)26(24)23-16-21(28(35)32-27(29(36)37)17-7-4-3-5-8-17)33-34(23)22-13-14-31-20-15-18(30)11-12-19(20)22/h6,9-17,27H,3-5,7-8H2,1-2H3,(H,32,35)(H,36,37)/t27-/m0/s1
InChI Key PXNTUYAGLGTUKX-MHZLTWQESA-N
References
1. Labbé-Jullié C, Botto JM, Mas MV, Chabry J, Mazella J, Vincent JP, Gully D, Maffrand JP, Kitabgi P. (1995)
[3H]SR 48692, the first nonpeptide neurotensin antagonist radioligand: characterization of binding properties and evidence for distinct agonist and antagonist binding domains on the rat neurotensin receptor.
Mol Pharmacol, 47 (5): 1050-6. [PMID:7746272]