Details of the Drug

General Information of Drug (ID: DMT0A3Y)

Drug Name
Etrasimod
Synonyms APD-334; S1P1 receptor agonists (autoimmune diseases), Arena Pharmaceuticals
Indication
Disease Entry ICD 11 Status REF
Ulcerative colitis DD71 Approved [1]
Autoimmune diabetes 5A10 Phase 2 [2]
Pyoderma gangrenosum EB21 Phase 2 [3]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 457.5
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H26F3NO3
IUPAC Name
2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
Canonical SMILES
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CC[C@@H]5CC(=O)O)C(F)(F)F
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
InChIKey
MVGWUTBTXDYMND-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
44623998
CAS Number
1206123-37-6
TTD ID
D0L9KH
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 1 (S1PR1) TT9JZCK S1PR1_HUMAN Agonist [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 216956
2 ClinicalTrials.gov (NCT02447302) Safety and Efficacy of APD334 in Patients With Ulcerative Colitis. U.S. National Institutes of Health.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)