CP-866087

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Search structure


Synonyms	CP-866,087 Cp-866,087 Cp-866087
Status
Molecule Category	UNKNOWN
UNII	MDH21334PI


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

Structure


InChI Key	ZBVPUFSKFGYNLC-FIDNPTQWSA-N
Smiles	CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3(O)Cc4ccccc4C3)C[C@@H]21
InChI	InChI=1S/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3/t21-,22+,24+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H30N2O3S
Molecular Weight	426.58
AlogP	2.8
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	69.64
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	30.0

Bioactivity

Mechanism of Action	Action	Reference
Mu opioid receptor antagonist	ANTAGONIST	Other PubMed


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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6	-	-	-	-	6
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	1600	-	-	-
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor	-	-	-	0-1	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [3H]diprenorphine from human mu opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis	Homo sapiens	1.0 nM
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis	Homo sapiens	170.0 nM
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in cells after 1 hr by liquid scintillation counting analysis	Homo sapiens	42.0 nM
Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis	Homo sapiens	0.28 nM
Inhibition of CYP2D6 (unknown origin) at 3 uM after 8 mins	Homo sapiens	6.0 %
Reduction in alcohol intake in alcohol-preferring rat at 5.6 mg/kg, sc after 30 mins	Rattus norvegicus	42.0 %
Reduction in alcohol intake in alcohol-preferring rat at 1 mg/kg, sc after 30 mins	Rattus norvegicus	23.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL3219616
DrugBank	DB12196
FDA SRS	MDH21334PI
PubChem	11154544
SureChEMBL	SCHEMBL14161503
ZINC	ZINC000169323664

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).