OLICERIDINE

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Search structure


Synonyms	Oliceridine Olinvyk Olynvik TRV-130 TRV130
Status
Molecule Category	UNKNOWN
UNII	MCN858TCP0


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

Structure


InChI Key	DMNOVGJWPASQDL-OAQYLSRUSA-N
Smiles	COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChI	InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H30N2O2S
Molecular Weight	386.56
AlogP	4.69
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	43.38
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
Mu opioid receptor agonist	AGONIST	PubMed


Protein: Mu opioid receptor Description: Mu-type opioid receptor Organism : Homo sapiens P35372 ENSG00000112038

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	6200	-	-	-
Ion channel Voltage-gated ion channel Voltage-gated calcium channel	-	36000	-	-	-
Ion channel Voltage-gated ion channel Voltage-gated sodium channel	-	4700-16500	-	-	-
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor	8-50	-	-	6	-

Assay Description	Organism	Bioactivity	Reference
Binding affinity to human mu opioid receptor by radio-ligand binding assay	Homo sapiens	6.0 nM
Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay	Homo sapiens	50.12 nM
Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay	Homo sapiens	8.0 nM		Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay	Homo sapiens	7.943 nM
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	11.23 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	17.04 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.12 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.12 %
Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry	Homo sapiens	1.8 nM
Displacement of [3H]-Diprenorphine from human mu opiod receptor expressed in CHO cells incubated for 1 hr by competition binding assay	Homo sapiens	1.456 nM
Agonist activity at human mu opioid receptor expressed in HEK293 assessed as increase in calcium mobilization incubated for 60 mins by FLIPR assay	Homo sapiens	6.7 nM
Agonist activity at mu opioid receptor (unknown origin) assessed as beta arrestin-2 recruitment incubated for 3 days by PathHunter assay	Homo sapiens	12.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2443262
DrugBank	DB14881
FDA SRS	MCN858TCP0
Guide to Pharmacology	7334
PubChem	66553195
SureChEMBL	SCHEMBL12542370
ZINC	ZINC000096940334

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).