OZANIMOD

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Search structure


Synonyms	Ozanimod RPC-1063 RPC1063
Status
Molecule Category	UNKNOWN
ATC	L04AA38
UNII	Z80293URPV


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

Structure


InChI Key	XRVDGNKRPOAQTN-FQEVSTJZSA-N
Smiles	CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N
InChI	InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H24N4O3
Molecular Weight	404.47
AlogP	3.63
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	104.2
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human S1P1 expressed in CRE-bla CHOK1 cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 4 hrs followed by FRET-based beta-lactamase fluorescent substrate addition measured after 2 hrs	Homo sapiens	0.16 nM
Agonist activity at human S1P5 expressed in bla TANGO U2OS cells assessed as inhibition of cAMP formation preincubated for 4 hrs followed by FRET-based beta-lactamase fluorescent substrate addition measured after 2 hrs	Homo sapiens	55.2 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	2.6 %
Agonist activity at S1P1 receptor (unknown origin) assessed as reduction in forskolin-induced cAMP accumulation after 4 hrs by fluorescence assay	Homo sapiens	0.16 nM
Agonist activity at S1P1 receptor (unknown origin) after 120 mins in presence of [35S]-GTPgammaS by Topcount method	Homo sapiens	0.41 nM
Agonist activity at S1P1 (unknown origin) expressed in CHO-K1 cells using CC4-AM as substrate assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 4 hrs followed by substrate addition and measured after 2 hrs by FRET assay	Homo sapiens	0.16 nM
Agonist activity at S1P5 (unknown origin) assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins in presence of GDP by TopCount scintillation counting method	Homo sapiens	4.3 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	4.21 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	-3.732 %
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	0.14 %		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	0.94 %		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	0.94 %		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	0.14 %

Cross References

Resources	Reference
ChEMBL	CHEMBL3707247
DrugBank	DB12612
DrugCentral	5383
FDA SRS	Z80293URPV
Guide to Pharmacology	8709
PubChem	52938427
SureChEMBL	SCHEMBL2195490
ZINC	ZINC000116109867

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).