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Ligand

NameMLS000092917
Molecular formulaC22H29N5O3S
IUPAC name5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)pentanamide
Molecular weight443.566
Hydrogen bond acceptor5
Hydrogen bond donor3
XlogP2.1
SynonymsSMR000028553
5-(8-methoxy-4-oxo-2-thioxo-1,2,4,5-tetrahydro-3H-pyrimido[5,4-b]indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)pentanamide
5-(8-methoxy-4-oxo-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-3-yl)-N-(2-pyrrolidin-1-ylethyl)pentanamide
AC1MMTV3
MLS001367525
[ Show all ]
Inchi KeyABRYDOSFOASSTA-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H29N5O3S/c1-30-15-7-8-17-16(14-15)19-20(24-17)21(29)27(22(31)25-19)12-3-2-6-18(28)23-9-13-26-10-4-5-11-26/h7-8,14,24H,2-6,9-13H2,1H3,(H,23,28)(H,25,31)
PubChem CID3244338
ChEMBLCHEMBL3182828
IUPHARN/A
BindingDBN/A
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
1115Neuropeptide S receptorQ6W5P4NPSR1Homo sapiens (Human)371

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