ETRASIMOD

Search structure
Synonyms:
Status: Approved (2023)
Entry Type: Small molecule
Molecule Category: Parent
UNII: 6WH8495MMH

Structure
InChI Key MVGWUTBTXDYMND-QGZVFWFLSA-N
Smile O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChI
InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26F3NO3
Molecular Weight 457.49
AlogP 6.93
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 62.32
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Sphingosine 1-phosphate receptor Edg-1 agonist PubMed Other
Primary Target
S1P1 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
0-6 2 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 3300 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colitis, Ulcerative 3 D003093 ClinicalTrials
Inflammatory Bowel Diseases 2 D015212 ClinicalTrials
Liver Cirrhosis, Biliary 2 D008105 ClinicalTrials
Pyoderma 2 D011711 ClinicalTrials
Dermatitis, Atopic 2 D003876 ClinicalTrials
Crohn Disease 2 D003424 ClinicalTrials
Alopecia Areata 2 D000506 ClinicalTrials
Eosinophilic Esophagitis 2 D057765 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1206123-37-6
ChEMBL CHEMBL3358920
DrugBank DB14766
FDA SRS 6WH8495MMH
Guide to Pharmacology 9331
PubChem 44623998
SureChEMBL SCHEMBL1919311
ZINC ZINC000117522788
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