BTRX-335140

Ligand id: 10452

Name: BTRX-335140

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 76.31
Molecular weight 453.25
XLogP 5.56
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
Synonyms
BTRX335140 | compound 58 [PMID: 30707578] | CYM-53093 | CYM53093
Comments
BTRX-335140 (a.k.a. CYM-53093) is a selective κ opioid receptor antagonist [1]. It has favourable drug-like properties in preclinical models, and is being proposed as a potential therapeutic for migraine [2], stress-related mood disorders (including depression), anxiety, and drug abuse.
Database Links
GtoPdb PubChem SID 385612212
PubChem CID 137434175
Search Google for chemical match using the InChIKey CQOJHAJWCDJEAT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CQOJHAJWCDJEAT
Search UniChem for chemical match using the InChIKey CQOJHAJWCDJEAT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CQOJHAJWCDJEAT