NMRA-140   Click here for help

GtoPdb Ligand ID: 10452

Synonyms: BTRX-335140 | BTRX335140 | compound 58 [PMID: 30707578] | CYM-53093 | CYM53093
Compound class: Synthetic organic
Comment: NMRA-140 (formerly 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. Neumora Therapeutics acquired BTRX-335140 in their buyout of Blackthorn Therapeutics.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BTRX-335140 | BTRX335140 | compound 58 [PMID: 30707578] | CYM-53093 | CYM53093
Database Links Click here for help
Specialist databases
GPCRdb Ligand NMRA-140
Other databases
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
UniChem Compound Search for chemical match using the InChIKey CQOJHAJWCDJEAT-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CQOJHAJWCDJEAT-UHFFFAOYSA-N