Details of the Drug

General Information of Drug (ID: DMGTZ9Q)

Drug Name
CYM5181
Synonyms CYM-5181
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 311.33
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H17N3O3
IUPAC Name
5-(3,4-diethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
Canonical SMILES
CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC=NC=C3)OCC
InChI
InChI=1S/C17H17N3O3/c1-3-21-14-6-5-13(11-15(14)22-4-2)17-19-16(20-23-17)12-7-9-18-10-8-12/h5-11H,3-4H2,1-2H3
InChIKey
MMKXHTDCKLZHIM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
976135
ChEBI ID
CHEMBL92489
TTD ID
D05SYL
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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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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2927).
2 Full pharmacological efficacy of a novel S1P1 agonist that does not require S1P-like headgroup interactions. Mol Pharmacol. 2008 Nov;74(5):1308-18.