PONESIMOD

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Synonyms
Status
Molecule Category Free-form
UNII 5G7AKV2MKP
EPA CompTox DTXSID50234631

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

Pharmacology

Mechanism of Action Action Reference
Sphingosine 1-phosphate receptor Edg-1 agonist AGONIST PubMed PubMed
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
9.7-109 12.59 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
9.7-109 12.59 - - -

Target Conservation

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

Cross References

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