Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01268)
Name
Nalbuphine hydrochloride
Synonyms    Click to Show/Hide the Synonyms of This API
NALBUPHINE HYDROCHLORIDE; Nubain; 23277-43-2; Nalbuphine HCL; Nalbuphine hydrochloride [USAN]; UNII-ZU4275277R; EN-2234A; ZU4275277R; Nalbuphine hydrochloride (USAN); CHEBI:7455; Nalbuphine hydrochloride hydrate; (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride; Nalbufina clorhidrato [Spanish]; En 2234A; EINECS 245-549-9; NALBUPHINEHYDROCHLORIDE; Prestwick_344; Nubain (TN); 59052-16-3; 17-(Cyclobutylmethyl)-4,5alpha-epoxymorphinan-3,6alpha,14-triol hydrochloride; (5alpha,6alpha)-17-(Cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol hydrochloride; C21H32ClNO6; Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, hydrochloride, (5-alpha,6-alpha)-; SCHEMBL41123; MLS002154202; CHEMBL1201132; DTXSID20177844; HMS1568G18; CCG-220118; PW-4142; Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, hydrochloride, (5alpha,6alpha)-; Morphinan-3,6-alpha,14-triol, 17-(cyclobutylmethyl)-4,5-alpha-epoxy-, hydrochloride; SMR001233488; V1613; D00843; Q27107499; (-)-17-(cyclobutylmethyl)- 4,5a-epoxymorphinan- 3,6a,14-triol Hydrochloride; 17-(Cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol hydrochloride hydrate; Nalbuphine hydrochloride solution, 1.0 mg/mL in methanol (as free base), ampule of 1 mL, certified reference material
Clinical Status
Approved
PubChem CID
5360733
Formula
C21H28ClNO4
Canonical SMILES
C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O.Cl
InChI
1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1
InChIKey
YZLZPSJXMWGIFH-BCXQGASESA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=5360733"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 393.9 Topological Polar Surface Area 73.2
XlogP N.A. Complexity 597
Heavy Atom Count 27 Rotatable Bond Count 2
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 5
Full List of Drug Formulations (DFMs) Containing This API
          Nalbuphine Hydrochloride 10mg/ml injectable Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Sodium Citrate Hydrous; Citric Acid Anhydrous; Methylparaben; Propylparaben; Hydrochloric Acid; Sodium Chloride
                   Dosage Form Injectable
                   Company Par Pharm
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
methylparaben DIG Info Carbonic anhydrase VII (Ki = 780 nM) [1]
Kyselina citronova DIG Info Perilipin-1 (IC50 = 3708 nM) [2]
Propylparaben sodium DIG Info Estrogen receptor alpha (EC50 = 38200 nM) [3]
Hydrochloric acid DIG Info Carbonic anhydrase V (Ki = 156 nM) [4]
References
1 Mono-/dihydroxybenzoic acid esters and phenol pyridinium derivatives as inhibitors of the mammalian carbonic anhydrase isoforms I, II, VII, IX, XII and XIV. Bioorg Med Chem. 2013 Mar 15; 21(6):1564-9.
2 PubChem BioAssay data set.
3 Discovery of natural estrogen receptor modulators with structure-based virtual screening. Bioorg Med Chem Lett. 2013 Jun 1; 23(11):3329-33.
4 Carbonic anhydrase inhibitors. Inhibition of the newly isolated murine isozyme XIII with anions. Bioorg Med Chem Lett. 2004 Nov 1; 14(21):5435-9.

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