BTRX-335140

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Search structure


Synonyms	Btrx-335140 CYM-53093
Status
Molecule Category	UNKNOWN
UNII	XK5ILZ28KI


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CQOJHAJWCDJEAT-UHFFFAOYSA-N
Smiles	CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1
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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H32FN5O2
Molecular Weight	453.56
AlogP	4.34
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	76.31
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	33.0

Bioactivity

Mechanism of Action	Action	Reference
Kappa opioid receptor antagonist	ANTAGONIST	Other PubMed


Protein: Kappa opioid receptor Description: Kappa-type opioid receptor Organism : Homo sapiens P41145 ENSG00000082556

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	1	-	-	-
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor	-	1	-	2	-

Assay Description	Organism	Bioactivity	Reference
Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay	Homo sapiens	0.8 nM
Antagonist activity at GAL4-VP16-fused MOR (unknown origin) expressed in human U2OS cells assessed as inhibition of DAMGO-induced beta-arrestin migration preincubated for 30 mins followed by agonist addition and measured after 3 hrs by PathHunter assay	Homo sapiens	110.0 nM
Inhibition of human ERG expressed in HEK293 cells at 10 uM by Qpatch clamp assay	Homo sapiens	1.0 nM
Displacement of [3H]diprenorphine from human KOR	Homo sapiens	1.5 nM
Binding affinity to human MOR	Homo sapiens	450.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4592045
FDA SRS	XK5ILZ28KI
Guide to Pharmacology	10452
PubChem	137434175
SureChEMBL	SCHEMBL20670520

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).