SAMIDORPHAN


Synonyms	ALKS 33 ALKS-33 ALKS-5461 COMPONENT SAMIDORPHAN Alks-33 RDC-0313 RDC-0313-00 Samidorphan
Status
Molecule Category	UNKNOWN
UNII	7W2581Z5L8


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

Structure


InChI Key	RYIDHLJADOKWFM-MAODMQOUSA-N
Smiles	NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)C3
InChI	InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H26N2O4
Molecular Weight	370.45
AlogP	1.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	103.86
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	27.0

Bioactivity

Mechanism of Action	Action	Reference
Mu opioid receptor antagonist	ANTAGONIST	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(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor	-	-	-	0	-

Assay Description	Organism	Bioactivity
Binding affinity against Opioid receptor mu 1 expressed in CHO cells using [3H]DAMGO as radioligand	Homo sapiens	0.052 nM
Binding affinity against Opioid receptor kappa 1 expressed in CHO cells using [3H]U-69593 as radioligand	Homo sapiens	0.23 nM
Binding affinity against Opioid receptor delta 1 expressed in CHO cells using [3H]Naltrindole as radioligand	Homo sapiens	2.6 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL426084
DrugBank	DB12543
FDA SRS	7W2581Z5L8
Guide to Pharmacology	10651
PubChem	11667832
SureChEMBL	SCHEMBL2786239
ZINC	ZINC000028478244

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).

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).