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Ligand

NameCHEMBL60740
Molecular formulaC30H40ClNO9
IUPAC namebis(3-hydroxy-2,2-dimethylpropyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
Molecular weight594.098
Hydrogen bond acceptor10
Hydrogen bond donor4
XlogP4.3
Synonyms5-[(R)-2-[[(R)-beta-Hydroxy-3-chlorophenethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid bis(2,2-dimethyl-3-hydroxypropyl) ester
5-{(2R)-2-[(2R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-benzo[1,3]dioxole-2,2-dicarboxylic aicd bis-(3-hydroxy-2,2-dimethyl-propyl) ester
DWMQGAYDLFINSV-XXBNENTESA-N
Inchi KeyDWMQGAYDLFINSV-XXBNENTESA-N
Inchi IDInChI=1S/C30H40ClNO9/c1-19(32-14-23(35)21-7-6-8-22(31)13-21)11-20-9-10-24-25(12-20)41-30(40-24,26(36)38-17-28(2,3)15-33)27(37)39-18-29(4,5)16-34/h6-10,12-13,19,23,32-35H,11,14-18H2,1-5H3/t19-,23+/m1/s1
PubChem CID44300518
ChEMBLCHEMBL60740
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
70716Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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