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
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)