Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00858)
Name
Baloxavir marboxil
Synonyms    Click to Show/Hide the Synonyms of This API
Baloxavir marboxil; 1985606-14-1; baloxavir-marboxil; UNII-505CXM6OHG; 505CXM6OHG; (((R)-12-((S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12a-hexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl)oxy)methyl methyl carbonate; ({(12aR)-12-[(11S)-7,8-difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-6,8-dioxo-3,4,6,8,12,12ahexahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazin-7-yl}oxy)methyl methyl carbonate; (((12aR)-12-((11S)-7,8-Difluoro-6,11-dihydrodibenzo(b,E)thiepin-11-yl)-6,8-dioxo-3,4,6,8,12,12ahexahydro-1H-(1,4)oxazino(3,4-C)pyrido(2,1-F)(1,2,4)triazin-7-yl)oxy)methyl methyl carbonate; Xofluza (TN); Baloxavir marboxil [INN]; CHEMBL4297503; SCHEMBL20108731; AMY16544; EX-A1867; Baloxavir marboxil (JAN/USAN/INN); s5952; DB13997; DT-0012; AC-30675; HY-109025; CS-0030527; D11021; S-033188; Q48333728; Carbonic acid, (((12aR)-12-((11S)-7,8-difluoro-6,11-dihydrodibenzo(b,E)thiepin-11-yl)-3,4,6,8,12,12a-hexahydro-6,8-dioxo-1H-(1,4)oxazino(3,4-C)pyrido(2,1-F)(1,2,4)triazin-7-yl)oxy)methyl methyl ester
Clinical Status
Approved
PubChem CID
124081896
Formula
C27H23F2N3O7S
Canonical SMILES
COC(=O)OCOC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F
InChI
1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3/t21-,23+/m1/s1
InChIKey
RZVPBGBYGMDSBG-GGAORHGYSA-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=124081896"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 571.6 Topological Polar Surface Area 123
XlogP 3.8 Complexity 1090
Heavy Atom Count 40 Rotatable Bond Count 6
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 12
Full List of Drug Formulations (DFMs) Containing This API
          Baloxavir Marboxil 40 mg/20 ml for suspension 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
Colloidal Silicon Dioxide; Hypromellose; Maltitol; Mannitol; Povidone K25; Sodium Chloride; Strawberry Flavor; Sucralose; Talc
                   Dosage Form For Suspension
                   Company A-S Medication Solutions; Genentech
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Sucralose DIG Info Carbonic anhydrase II (Ki = 300 nM) [1]
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [2]
Maltitol DIG Info Carcinoma MDA-MB-231 cells (EC50 = 92350 nM) [3]
Hypromellose DIG Info Cytochrome P450 3A5 (IC50 = 19.4 uM) [4]
Povidone DIG Info Cholesterol 25-hydroxylase (IC50 = 78.3 uM) [4]
          Baloxavir Marboxil 40 mg tablet 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
Croscarmellose Sodium; Hypromellose; Lactose Monohydrate; Microcrystalline Cellulose; Povidone; Sodium Stearyl Fumarate; Talc; Titanium Dioxide
                   Dosage Form Tablet
                   Company A-S Medication Solutions; Genentech
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Sodium stearyl fumarate DIG Info Leukemia K562 cells (IC50 = 20.2 ug.mL-1) [5]
Hypromellose DIG Info Cytochrome P450 3A5 (IC50 = 19.4 uM) [4]
Povidone DIG Info Cholesterol 25-hydroxylase (IC50 = 78.3 uM) [4]
Carmellose sodium DIG Info Albendazole monooxygenase (Protein expression upregulation) [6]
          Baloxavir Marboxil 80 mg tablet 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
Croscarmellose Sodium; Hypromellose; Lactose Monohydrate; Microcrystalline Cellulose; Povidone; Sodium Stearyl Fumarate; Talc; Titanium Dioxide
                   Dosage Form Tablet
                   Company A-S Medication Solutions; Genentech
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Sodium stearyl fumarate DIG Info Leukemia K562 cells (IC50 = 20.2 ug.mL-1) [5]
Hypromellose DIG Info Cytochrome P450 3A5 (IC50 = 19.4 uM) [4]
Povidone DIG Info Cholesterol 25-hydroxylase (IC50 = 78.3 uM) [4]
Carmellose sodium DIG Info Albendazole monooxygenase (Protein expression upregulation) [6]
References
1 Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose. ACS Med Chem Lett. 2018 May 10; 9(7):657-661.
2 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.
3 Novel natural compounds from endophytic fungi with anticancer activity. Eur J Med Chem. 2018 Aug 5; 156:316-343.
4 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
5 Synthesis and evaluation of (-)-Massoialactone and analogues as potential anticancer and anti-inflammatory agents. Eur J Med Chem. 2014 Apr 9; 76:291-300.
6 Effects of commonly used excipients on the expression of CYP3A4 in colon and liver cells. Pharm Res. 2010 Aug;27(8):1703-12.

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