BTRX-335140   

GtoPdb Ligand ID: 10452

Synonyms: BTRX335140 | compound 58 [PMID: 30707578] | CYM-53093 | CYM53093
Compound class: Synthetic organic
Comment: 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.
2D Structure
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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
SMILES / InChI / InChIKey
Canonical SMILES CCc1cc(F)c2c(c1)c(C)c(c(n2)N1CCC(CC1)NC1CCOCC1)c1onc(n1)C
Isomeric SMILES CCc1cc(F)c2c(c1)c(C)c(c(n2)N1CCC(CC1)NC1CCOCC1)c1onc(n1)C
InChI InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
InChI Key CQOJHAJWCDJEAT-UHFFFAOYSA-N
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
Database Links
GtoPdb PubChem SID 385612212
PubChem CID 137434175
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