Molecule Details
| InChIKey | AXQACEQYCPKDMV-RZAWKFBISA-N |
|---|---|
| Canonical SMILES | CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 2 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 9.0 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB11691 |
|---|---|
| Drug Name | Naldemedine |
| CAS Number | 916072-89-4 |
| Groups | approved investigational |
| ATC Codes | A06AH05 |
| Description | Naldemedine is an opioid receptor antagonist [FDA Label]. It is a modified form of [DB00704] to which a side chain has been added to increase molecular weight and polar surface area resulting in restricted transport across the blood brain barrier. Naldemedine was approved in 2017 in both the US and ... |
Categories: Alimentary Tract and Metabolism Alkaloids Drugs for Constipation Drugs that are Mainly Renally Excreted Heterocyclic Compounds, Fused-Ring Morphinans Opiate Alkaloids Opioid Antagonists Peripheral Opioid Receptor Antagonists Phenanthrenes UGT1A3 substrates
Cross-references: BindingDB: 50503604 CHEMBL2105755 ChemSpider: 28530803 PubChem:54732242 PubChem:347828056 RxCUI: 1876597 Wikipedia: Naldemedine
Target Activities (2)
DrugBank Target Actions (6)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A Subfamily | substrate | enzymes |
| P35503 | P35503 | UDP-glucuronosyltransferase 1A3 | substrate | enzymes |
| P35372 | OPRM1 | Mu-type opioid receptor | antagonist | targets |
| P41143 | OPRD1 | Delta-type opioid receptor | antagonist | targets |
| P41145 | OPRK1 | Kappa-type opioid receptor | antagonist | targets |
| Q2M3G0 | Q2M3G0 | ATP-binding cassette sub-family B member 5 | substrate | transporters |