Ligand id: 7362

Name: JDTic

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 84.83
Molecular weight 465.3
XLogP 3.76
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Munro TA, Huang XP, Inglese C, Perrone MG, Van't Veer A, Carroll FI, Béguin C, Carlezon Jr WA, Colabufo NA, Cohen BM et al.. (2013)
Selective κ opioid antagonists nor-BNI, GNTI and JDTic have low affinities for non-opioid receptors and transporters.
PLoS ONE, 8 (8): e70701. [PMID:23976952]
2. Thomas JB, Atkinson RN, Rothman RB, Fix SE, Mascarella SW, Vinson NA, Xu H, Dersch CM, Lu Y, Cantrell BE et al.. (2001)
Identification of the first trans-(3R,4R)- dimethyl-4-(3-hydroxyphenyl)piperidine derivative to possess highly potent and selective opioid kappa receptor antagonist activity.
J. Med. Chem., 44 (17): 2687-90. [PMID:11495579]
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]