ELUXADOLINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC A07DA06
UNII 45TPJ4MBQ1
EPA CompTox DTXSID70235589

Structure

InChI Key QFNHIDANIVGXPE-FNZWTVRRSA-N
Smiles COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChI
InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H35N5O5
Molecular Weight 569.66
AlogP 4.16
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 164.63
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

Mechanism of Action Action Reference
Mu opioid receptor agonist AGONIST FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
1 - - 0.9-55 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 55 -
Cricetinae
- 89 - - -
Rattus norvegicus
- - - 0.9-1.3 -

Target Conservation

Protein: Mu opioid receptor
Description: Mu-type opioid receptor
Organism : Homo sapiens
P35372 ENSG00000112038

Cross References

Resources Reference
ChEBI 85980
ChEMBL CHEMBL2159122
DrugBank DB09272
DrugCentral 5001
FDA SRS 45TPJ4MBQ1
Guide to Pharmacology 7691
PubChem 11250029
SureChEMBL SCHEMBL12971682
ZINC ZINC000014210876
CONTENTS