PONESIMOD

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Search structure


Synonyms	ACT-128800 Ponesimod Ponvory
Status
Molecule Category	UNKNOWN
UNII	5G7AKV2MKP
EPA CompTox	DTXSID50234631


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

Structure


InChI Key	LPAUOXUZGSBGDU-STDDISTJSA-N
Smiles	CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChI	InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H25ClN2O4S
Molecular Weight	460.98
AlogP	4.27
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	82.36
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	31.0

Bioactivity

Mechanism of Action	Action	Reference
Sphingosine 1-phosphate receptor Edg-1 agonist	AGONIST	PubMed PubMed


Protein: Sphingosine 1-phosphate receptor Edg-1 Description: Sphingosine 1-phosphate receptor 1 Organism : Homo sapiens P21453 ENSG00000170989

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) EDG receptor	10	13	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells by GTPgammaS binding assay	Homo sapiens	9.7 nM
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells by GTPgammaS binding assay	Homo sapiens	109.0 nM
Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay	Homo sapiens	12.59 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	6.1 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	13.15 %		SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	13.43 %
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	0.2 %		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	0.62 %		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	0.2 %		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	0.62 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1096146
DrugBank	DB12016
FDA SRS	5G7AKV2MKP
Guide to Pharmacology	9320
SureChEMBL	SCHEMBL15477934
ZINC	ZINC000034509627

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).