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Ligand

NameCHEMBL436166
Molecular formulaC36H44ClNO11
IUPAC namebis(cyclohexanecarbonyloxymethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
Molecular weight702.194
Hydrogen bond acceptor12
Hydrogen bond donor2
XlogP7.5
Synonyms5-[(R)-2-[[(R)-beta-Hydroxy-3-chlorophenethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid bis(cyclohexylcarbonyloxymethyl) ester
Inchi KeyFCXDFNJJQNWOHQ-BTYSJIOQSA-N
Inchi IDInChI=1S/C36H44ClNO11/c1-23(38-20-29(39)27-13-8-14-28(37)19-27)17-24-15-16-30-31(18-24)49-36(48-30,34(42)46-21-44-32(40)25-9-4-2-5-10-25)35(43)47-22-45-33(41)26-11-6-3-7-12-26/h8,13-16,18-19,23,25-26,29,38-39H,2-7,9-12,17,20-22H2,1H3/t23-,29+/m1/s1
PubChem CID44300281
ChEMBLCHEMBL436166
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
75328Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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