Details of the Drug

General Information of Drug (ID: DMU3P1K)

Drug Name
Cenerimod
Synonyms
1262414-04-9; UNII-Y333RS1786; ACT-334441; Y333RS1786; Cenerimod [INN]; Cenerimod [USAN]; SCHEMBL2671193; GTPL9824; MolPort-044-723-844; KS-000006AE; ZINC167253016; AKOS030630068; CS-6364; DB12705; 1,2-Propanediol, 3-(4-(5-(2-cyclopentyl-6-methoxy-4-pyridinyl)-1,2,4-oxadiazol-3-yl)-2-ethyl-6-methylphenoxy)-, (2S)-; (S)-3-((4-(5-(2-Cyclopentyl-6-methoxypyridin-4-yl)(1,2,4)oxadiazol-3-yl)-2-ethyl-6-methylphenyl)oxy)propane-1,2-diol; HY-17606; AS-35045; (S)-3-(4-(5-(2-Cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol
Indication
Disease Entry ICD 11 Status REF
Systemic lupus erythematosus 4A40.0 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 453.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H31N3O5
IUPAC Name
(2S)-3-[4-[5-(2-cyclopentyl-6-methoxypyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
Canonical SMILES
CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)OC)C4CCCC4)C)OC[C@H](CO)O
InChI
InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1
InChIKey
KJKKMMMRWISKRF-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
49871973
CAS Number
1262414-04-9
UNII
Y333RS1786
DrugBank ID
DB12705
TTD ID
D0UR4K

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysosphingolipid receptor (LSPR) TT2DLFI NOUNIPROTAC Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)