Details of the Drug

General Information of Drug (ID: DMRU4YV)

Drug Name
GSK-2018682
Synonyms PPI-4621; PPI-4667; PPI-4939; PPI-4955; PPI-4667-P; PPI-5955-P; S1P1 receptor agonists (immune disorder), GlaxoSmithKline
Indication
Disease Entry ICD 11 Status REF
Immune System disease 4A01-4B41 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 440.9
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H21ClN4O4
IUPAC Name
4-[4-[5-(5-chloro-6-propan-2-yloxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoic acid
Canonical SMILES
CC(C)OC1=C(C=C(C=N1)C2=NC(=NO2)C3=C4C=CN(C4=CC=C3)CCCC(=O)O)Cl
InChI
InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29)
InChIKey
NFIGDBFIDKDNIG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24988201
ChEBI ID
CHEMBL4297542
CAS Number
1034688-30-6
UNII
NJL503AIJA
DrugBank ID
DB11987
TTD ID
D0B4CD
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 (NCT01387217) GSK2018682 FTIH in Healthy Volunteers. 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.