etrasimod

Ligand id: 9331

Name: etrasimod

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 62.32
Molecular weight 457.19
XLogP 7.63
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
International Nonproprietary Names
INN number INN
10435 etrasimod
Synonyms
APD-334 | APD334 | APD334-003 | compound 4 [PMID: 25516790]
Database Links
BindingDB Ligand 50041691
CAS Registry No. 1206123-37-6 (source: PubChem)
ChEMBL Ligand CHEMBL3358920
GtoPdb PubChem SID 318164850
PubChem CID 44623998
Search Google for chemical match using the InChIKey MVGWUTBTXDYMND-QGZVFWFLSA-N
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Search UniChem for chemical match using the InChIKey MVGWUTBTXDYMND-QGZVFWFLSA-N
Search UniChem for chemicals with the same backbone MVGWUTBTXDYMND
Comments
Etrasimod (APD334) is a centrally available, selective S1P1 receptor agonist [2]. APD334 is being investigated for clinical efficacy as an immunosuppressant for the treatment of autoimmune diseases.