Compound: NALDEMEDINE
SMILES: O=C(NC(c1onc(n1)-c2ccccc2)(C)C)C3=C(O)[C@@H]4Oc5c(O)ccc6c5[C@@]47CCN([C@@H]([C@@]7(C3)O)C6)CC8CC8
InChIKey: AXQACEQYCPKDMV-RZAWKFBISA-N
Synonyms: NALDEMEDINE, 916072-89-4, 03KSI6WLXH, naldemedina, S-297995, S-297,995, (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide, DTXSID501030350, naldemedinum, (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-6-carboxamide, RefChem:57227, A06AH05, DTXCID601515444, (5alpha)-17-(Cyclopropylmethyl)-6,7-didehydro-4,5-epoxy-3,6,14-trihydroxy-N-(1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)morphinan-7-carboxamide, 17-(cyclopropylmethyl)-6,7-didehydro-4,5alpha-epoxy-3,6,14-trihydroxy-N-(2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl)morphinan-7-carboxamide, UNII-03KSI6WLXH, Naldemedine [USAN:INN], S 297995, Morphinan-7-carboxamide, 17-(cyclopropylmethyl)-6,7-didehydro-4,5-epoxy-3,6,14- trihydroxy-N-(1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)-,(5alpha)-, 17-(cyclopropylmethyl)-6,7-didehydro-4,5alpha-epoxy-3,6,14-trihydroxy-N-(2-(3-phenyl- 1,2,4-oxadiazol-5-yl)propan-2-yl)morphinan-7-carboxamide, Naldemedine [USAN], Nalmedine; (5alpha)-17-(Cyclopropylmethyl)-6,7-didehydro-4,5-epoxy-3,6,14-trihydroxy-N-[1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-Morphinan-7-carboxamide;, NALDEMEDINE [MI], NALDEMEDINE [INN], Naldemedine (USAN/INN), NALDEMEDINE [WHO-DD], GTPL9150, orb1695970, SCHEMBL9880572, CHEMBL2105755, SCHEMBL29376271, EX-A10201A, BDBM50503604, EBC-27332, AKOS032945757, DB11691, compound 9k [PMID: 30446313], DA-67333, HY-19627, CS-0016072, NS00073301, D10188, EN300-20605629, Q6960846, (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,14,17-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraene-15-carboxamide, 17-(CYCLOPROPYLMETHYL)-6,7-DIDEHYDRO-4,5A-EPOXY-3,6,14-TRIHYDROXY-N-(2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PROPAN-2-YL)MORPHINAN-7-CARBOXAMIDE
Theoretical properties:
molecular_formula: C32H34N4O6
molecular_weight: 570.6 g/mol
exact_mass: 570.24783482 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 6
heavy_atom_count: 42
topological_polar_surface_area: 141 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Slightly soluble
Descriptions:
chembl: NALDEMEDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Naldemedine, sold under the brand name Symproic in the US and Rizmoic in the European Union, is a medication that is used for the treatment of opioid-induced constipation in adults who have previously been treated with a laxative in the European Union, or to treat opioid induced constipation in adults with chronic non-cancer pain in the US. It is a peripherally acting μ-opioid receptor antagonist and was developed by Shionogi. Clinical studies have found it to possess statistically significant effectiveness for these indications and to be generally well tolerated, with predominantly mild to moderate gastrointestinal side effects. Effects indicative of central opioid withdrawal or impact on the analgesic or miotic effects of co-administered opioids have only been observed in a small number of patients.