Details of the Drug

General Information of Drug (ID: DMLUM3Y)

Drug Name
ONO-4641
Synonyms Sphingosine-1-phosphate agonist (tablet, mutiple sclerosis), Ono
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 435.6
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H33NO4
IUPAC Name
1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
Canonical SMILES
CCCC1=CC(=C(C=C1)COC2=CC3=C(C=C2)C(=C(CC3)CN4CC(C4)C(=O)O)C)OC
InChI
InChI=1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
InChIKey
QDDQIPUKAXBMBX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11502996
ChEBI ID
CHEMBL4093489
CAS Number
891859-12-4
UNII
BZ2O8A84A4
DrugBank ID
DB16123
TTD ID
D0I2RB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01226745) A Safety and Efficacy Extension Study of ONO-4641 (MSC2430913A) in Patients With Relapsing-Remitting Multiple Sclerosis. U.S. National Institutes of Health.
2 Targeting the sphingosine-1-phosphate axis in cancer, inflammation and beyond. Nat Rev Drug Discov. 2013 Sep;12(9):688-702.