Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01004)
Name
Difluprednate
Synonyms    Click to Show/Hide the Synonyms of This API
difluprednate; 23674-86-4; Durezol; DFBA; UNII-S8A06QG2QE; Difluoroprednisolone butyrate acetate; [(6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate; S8A06QG2QE; MLS000028663; MLS001148580; CHEBI:31485; W 6309; MFCD00214273; Epitopic; SMR000058924; Myser; W-6309; Difluprednato; Difluprednatum; 6ALPHA,9ALPHA-DIFLUOROPREDNISOLONE 21-ACETATE 17-BUTYRATE; (6alpha,11beta)-21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dion; Durezol (TN); CM 9155; Difluprednatum [INN-Latin]; Difluprednato [INN-Spanish]; Difluprednate [USAN:INN:JAN]; C27H34F2O7; NCGC00168749-01; EINECS 245-815-4; Opera_ID_1287; SCHEMBL4580; DSSTox_CID_26773; DSSTox_RID_81894; DSSTox_GSID_46773; MLS001333701; st60-1; GTPL7474; CHEMBL1201749; Difluprednate (JAN/USAN/INN); DTXSID0046773; 6-alpha,9-alpha-Difluoroprednisolone 17-butyrate 21-acetate; HMS2231D18; (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2-acetoxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl butyrate; ACT03289; ZINC4212945; Tox21_112628; s4095; CCG-269762; DB06781; 6alpha,9-Difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate 17-butyrate; 21-(Acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)pregna-1,4-diene-3,20-dione (6alpha,11beta)-; AS-15800; HY-17569; Q827; CAS-23674-86-4; C12695; D01266; AB00383058_10; 674D864; Q736113; SR-01000000265; Q-101389; SR-01000000265-4; 6alpha-9-Difluoroprednisolone 21-acetate 17-butyrate; 6alpha,9alpha-Difluoroprednisolone 21-acetate 17-butyrate, >=98%; (1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate; Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6,9-difluoro-11-hydroxy-17-(1-oxobutoxy)-, (6alpha,11beta)-; Pregna-1,4-diene-3,20-dione, 6-alpha,9-difluoro-11-beta,17,21-trihydroxy-, 21-acetate, 17-butyrate
Clinical Status
Approved
PubChem CID
443936
Formula
C27H34F2O7
Canonical SMILES
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C
InChI
1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKey
WYQPLTPSGFELIB-JTQPXKBDSA-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=443936"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 508.5 Topological Polar Surface Area 107
XlogP 3.4 Complexity 1050
Heavy Atom Count 36 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 9
Full List of Drug Formulations (DFMs) Containing This API
          Difluprednate 0.05% Emulsion 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
Boric Acid; Castor Oil; Glycerin; Polysorbate 80; Water For Injection; Sodium Acetate; Edetate Disodium
                   Dosage Form Emulsion
                   Company Novartis
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Ricinoleic acid DIG Info Free fatty acid receptor 4 (EC50 = 1318.26 nM) [1]
Sodium acetate DIG Info Carbonic anhydrase I (Ki = 10800 nM) [2]
Polysorbate 80 DIG Info Prostaglandin G/H synthase 1 (IC50 = 1 uM) [3]
References
1 Succinct synthesis of saturated hydroxy fatty acids and in vitro evaluation of all hydroxylauric acids on FFA1, FFA4 and GPR84. Med Chem Comm. 2017; 8:1360-1365.
2 Carbonic anhydrase inhibitors. Inhibition of the -class enzymes from the fungal pathogens Candida albicans and Cryptococcus neoformans with branched aliphatic/aromatic carboxylates and their derivatives. Bioorg Med Chem Lett. 2011 Apr 15; 21(8):2521-6.
3 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.

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