AT-076   Click here for help

GtoPdb Ligand ID: 8870

Compound class: Synthetic organic
Comment: AT-076 is an experimental pan antagonist of the opioid receptor family [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 84.83
Molecular weight 437.27
XLogP 3.06
No. Lipinski's rules broken 0
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Canonical SMILES Oc1ccc2c(c1)CNC(C2)C(=O)NC(C(C)C)CN1CCC(CC1)c1cccc(c1)O
Isomeric SMILES Oc1ccc2c(c1)CN[C@H](C2)C(=O)N[C@@H](C(C)C)CN1CCC(CC1)c1cccc(c1)O
InChI InChI=1S/C26H35N3O3/c1-17(2)25(16-29-10-8-18(9-11-29)19-4-3-5-22(30)12-19)28-26(32)24-14-20-6-7-23(31)13-21(20)15-27-24/h3-7,12-13,17-18,24-25,27,30-31H,8-11,14-16H2,1-2H3,(H,28,32)/t24-,25-/m1/s1
1. Toll L, Berzetei-Gurske IP, Polgar WE, Brandt SR, Adapa ID, Rodriguez L, Schwartz RW, Haggart D, O'Brien A, White A et al.. (1998)
Standard binding and functional assays related to medications development division testing for potential cocaine and opiate narcotic treatment medications.
NIDA Res Monogr, 178: 440-66. [PMID:9686407]
2. Zaveri N. (2003)
Peptide and nonpeptide ligands for the nociceptin/orphanin FQ receptor ORL1: research tools and potential therapeutic agents.
Life Sci, 73: 663-678. [PMID:12801588]
3. Zaveri NT, Journigan VB, Polgar WE. (2015)
Discovery of the first small-molecule opioid pan antagonist with nanomolar affinity at mu, delta, kappa, and nociceptin opioid receptors.
ACS Chem Neurosci, 6 (4): 646-57. [PMID:25635572]