LOPERAMIDE

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Synonyms
Status
Molecule Category Free-form
ATC A07DA03
UNII 6X9OC3H4II
EPA CompTox DTXSID6045165

Structure

InChI Key RDOIQAHITMMDAJ-UHFFFAOYSA-N
Smiles CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H33ClN2O2
Molecular Weight 477.05
AlogP 5.09
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 43.78
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- - - - 17-65
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 33 - - 17-65
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- 239-270 - - 100
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
58-156 - - 0.16-50.1 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 19.6-32.5
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 73.4
Transporter Electrochemical transporter
- - - - 19.6-32.5
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- - - - 4.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
58-488.9 270 - - 100
Homo sapiens
- 33-239 - 0.268-0.53 4.5-73.4
Plasmodium falciparum K1
685 - - - -
Rattus norvegicus
- - - 0.16-50.1 77-100
Staphylococcus aureus
- - - - 77.7

Cross References

Resources Reference
ChEBI 6532
ChEMBL CHEMBL841
DrugBank DB00836
DrugCentral 1599
FDA SRS 6X9OC3H4II
Human Metabolome Database HMDB0004999
Guide to Pharmacology 7215
KEGG C07080
PharmGKB PA450262
PubChem 3955
SureChEMBL SCHEMBL28530
ZINC ZINC000000537928
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