ATICAPRANT

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Synonyms
Status
Molecule Category Free-form
UNII DE4G8X55F5
EPA CompTox DTXSID90151777

Structure

InChI Key ZHPMYDSXGRRERG-DEOSSOPVSA-N
Smiles Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
InChI
InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27FN2O2
Molecular Weight 418.51
AlogP 5.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 55.56
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Kappa opioid receptor antagonist ANTAGONIST PubMed PubMed
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
- - - 0.597-166 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 0.597-166 -

Target Conservation

Protein: Kappa opioid receptor
Description: Kappa-type opioid receptor
Organism : Homo sapiens
P41145 ENSG00000082556

Cross References

Resources Reference
ChEMBL CHEMBL1921847
DrugBank DB12341
FDA SRS DE4G8X55F5
Guide to Pharmacology 9194
PubChem 44129648
SureChEMBL SCHEMBL2638855
ZINC ZINC000043206677
CONTENTS