naltrindole   Click here for help

GtoPdb Ligand ID: 1641

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 68.72
Molecular weight 414.19
XLogP 2.75
No. Lipinski's rules broken 0
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Canonical SMILES Oc1ccc2c3c1OC1C43CCN(C(C2)C4(O)Cc2c1[nH]c1c2cccc1)CC1CC1
Isomeric SMILES Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1[nH]c1c2cccc1)CC1CC1
InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
1. Li S, Zhu J, Chen C, Chen YW, Deriel JK, Ashby B, Liu-Chen LY. (1993)
Molecular cloning and expression of a rat kappa opioid receptor.
Biochem J, 295 ( Pt 3): 629-33. [PMID:8240268]
2. Portoghese PS, Sultana M, Takemori AE. (1988)
Naltrindole, a highly selective and potent non-peptide delta opioid receptor antagonist.
Eur J Pharmacol, 146 (1): 185-6. [PMID:2832195]
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Pharmacological characterization of the cloned kappa-, delta-, and mu-opioid receptors.
Mol Pharmacol, 45 (2): 330-4. [PMID:8114680]
4. 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]
5. Yasuda K, Raynor K, Kong H, Breder CD, Takeda J, Reisine T, Bell GI. (1993)
Cloning and functional comparison of kappa and delta opioid receptors from mouse brain.
Proc Natl Acad Sci USA, 90 (14): 6736-40. [PMID:8393575]