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Ligand

NameCHEMBL294444
Molecular formulaC36H48ClNO11
IUPAC namebis(heptanoyloxymethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
Molecular weight706.226
Hydrogen bond acceptor12
Hydrogen bond donor2
XlogP8.2
Synonyms5-[(R)-2-[[(R)-beta-Hydroxy-3-chlorophenethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid bis(heptanoyloxymethyl) ester
Inchi KeyHWBYUCOTKILDCJ-IRPSRAIASA-N
Inchi IDInChI=1S/C36H48ClNO11/c1-4-6-8-10-15-32(40)44-23-46-34(42)36(35(43)47-24-45-33(41)16-11-9-7-5-2)48-30-18-17-26(20-31(30)49-36)19-25(3)38-22-29(39)27-13-12-14-28(37)21-27/h12-14,17-18,20-21,25,29,38-39H,4-11,15-16,19,22-24H2,1-3H3/t25-,29+/m1/s1
PubChem CID44300282
ChEMBLCHEMBL294444
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
125446Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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