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]
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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

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]

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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.