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Ligand

NameCHEMBL301872
Molecular formulaC25H30ClNO7
IUPAC name5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(3-methylbutoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid
Molecular weight491.965
Hydrogen bond acceptor8
Hydrogen bond donor3
XlogP2.4
Synonyms5-[(R)-2-[[(R)-beta-Hydroxy-3-chlorophenethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid 2-isopentyl ester
5-{(2R)-2-[(2R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-benzo[1,3]dioxole-2,2-dicarboxylic acid (3-methylbutyl)ester
HZEIFUHFVDGIJZ-NLDMFTSSSA-N
Inchi KeyHZEIFUHFVDGIJZ-NLDMFTSSSA-N
Inchi IDInChI=1S/C25H30ClNO7/c1-15(2)9-10-32-24(31)25(23(29)30)33-21-8-7-17(12-22(21)34-25)11-16(3)27-14-20(28)18-5-4-6-19(26)13-18/h4-8,12-13,15-16,20,27-28H,9-11,14H2,1-3H3,(H,29,30)/t16-,20+,25?/m1/s1
PubChem CID15894405
ChEMBLCHEMBL301872
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
127606Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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