CR4056   Click here for help

GtoPdb Ligand ID: 10453

Synonyms: CR-4056 | US8633208, 1
Compound class: Synthetic organic
Comment: CR4056 is reported to bind imidazoline-binding sites known as imidazoline receptor I2 [2]. It was developed by Rottapharm Biotech and is being pursued as a novel analgesic for inflammatory and neuropathic pain [1,3-4]. Potential for efficacy in humans has been demonstrated in rodent models of nociceptive and neuropathic pain. To date (August 2019) clinical efficacy from a proof-of-concept study in patients with knee osteoarthritis pain has only been reported in meeting abstract form (see Rovati et al. Abstract Number: 1193, 2017 ACR/ARHP Annual Meeting). The associated trial registry number is EudraCT 2015-001136-37.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 43.08
Molecular weight 272.11
XLogP 2.92
No. Lipinski's rules broken 0
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Canonical SMILES c1ccc(cc1)c1ncc2c(n1)ccc(c2)n1cncc1
Isomeric SMILES c1ccc(cc1)c1ncc2c(n1)ccc(c2)n1cncc1
InChI InChI=1S/C17H12N4/c1-2-4-13(5-3-1)17-19-11-14-10-15(6-7-16(14)20-17)21-9-8-18-12-21/h1-12H
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
CR-4056 | US8633208, 1
Database Links Click here for help
BindingDB Ligand 113058
CAS Registry No. 1004997-71-0 (source: PubChem)
ChEMBL Ligand CHEMBL2179398
GtoPdb PubChem SID 385612213
PubChem CID 24898732
Search Google for chemical match using the InChIKey CSZGXYBGYFNSCO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CSZGXYBGYFNSCO
UniChem Compound Search for chemical match using the InChIKey CSZGXYBGYFNSCO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CSZGXYBGYFNSCO-UHFFFAOYSA-N