ATICAPRANT

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Search structure


Synonyms	Aticaprant CERC-501 Cerc-501 JNJ-67953964-AAA JSPA-0658 JSPA0658 Jnj-67953964 LY-2456302 LY2456302 Ly2456302
Status
Molecule Category	UNKNOWN
UNII	DE4G8X55F5
EPA CompTox	DTXSID90151777


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

Mechanism of Action	Action	Reference
Kappa opioid receptor antagonist	ANTAGONIST	PubMed PubMed


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

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	-	-	-	1-1	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting	Homo sapiens	0.949 nM
Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO cells after 120 mins by scintillation counting	Homo sapiens	22.7 nM
Displacement of [3H]diprenorphine from human opioid delta receptor expressed in HEK293 cells after 120 mins by scintillation counting	Homo sapiens	166.0 nM
Binding affinity to human cloned DOR in presence of Na+/GDP	Homo sapiens	122.0 nM
Binding affinity to human cloned KOR in presence of Na+/GDP	Homo sapiens	0.597 nM
Binding affinity to human cloned MOR in presence of Na+/GDP	Homo sapiens	16.4 nM
Antagonist activity at kappa opioid receptor (unknown origin)	Homo sapiens	0.8 nM

Cross References

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

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).