PONESIMOD

Search structure
Synonyms:
Status: Approved (2021)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 5G7AKV2MKP

Structure
InChI Key LPAUOXUZGSBGDU-STDDISTJSA-N
Smile 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

Action Mechanism of Action Reference
AGONIST Sphingosine 1-phosphate receptor Edg-1 agonist PubMed PubMed
Primary Target
S1P1 receptor
S1P5 receptor
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 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Multiple Sclerosis 4 D009103 FDA
Psoriasis 2 D011565 ClinicalTrials
Graft vs Host Disease 2 D006086 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 854107-55-4
ChEMBL CHEMBL1096146
DrugBank DB12016
EPA CompTox DTXSID50234631
FDA SRS 5G7AKV2MKP
Guide to Pharmacology 9320
SureChEMBL SCHEMBL15477934
ZINC ZINC000034509627
CONTENTS