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Ligand

NameSeltorexant
Molecular formulaC21H22FN7O
IUPAC name[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
Molecular weight407.453
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP2.8
SynonymsBDBM118454
MIN-202
[5-(4,6-Dimethyl-pyrimidin-2-yl)-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl]-(2-fluoro-6-[1,2,3]triazol-2-yl-phenyl)-methanone
CS-0030510
((3aR,6aS)-5-(4,6-dimethylpyrimidin- 2-yl)hexahydropyrrolo(3,4-c)pyrrol-2(1H)-yl)(2-fluoro- 6-(2H-1,2,3-triazol-2-yl)phenyl)methanone
[ Show all ]
Inchi KeySQOCEMCKYDVLMM-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
PubChem CID67116280
ChEMBLCHEMBL3597971
IUPHAR9308
BindingDB118454
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
320817Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
554859Orexin receptor type 1P56718Hcrtr1Rattus norvegicus (Rat)416
320816Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444
554860Orexin receptor type 2P56719Hcrtr2Rattus norvegicus (Rat)460

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