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Ligand

NameSMR000018340
Molecular formulaC20H18F3N7OS2
IUPAC name2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
Molecular weight493.527
Hydrogen bond acceptor10
Hydrogen bond donor1
XlogP3.6
SynonymsMLS000102590
2-[[5-[(1-methylpyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
AC1NSIVF
CHEMBL1508348
BDBM37497
[ Show all ]
Inchi KeyAAMKTOXFXJBWPT-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H18F3N7OS2/c1-12-25-27-18(33-12)24-17(31)11-32-19-28-26-16(10-14-7-4-8-29(14)2)30(19)15-6-3-5-13(9-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,24,27,31)
PubChem CID5310414
ChEMBLN/A
IUPHARN/A
BindingDB37497
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: 1
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GLASS IDNameUniProtGeneSpeciesLength
331Sphingosine 1-phosphate receptor 3Q99500S1PR3Homo sapiens (Human)378

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