Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01034)
Name
Elagolix sodium
Synonyms    Click to Show/Hide the Synonyms of This API
Elagolix sodium; 832720-36-2; Elagolix sodium salt; UNII-5948VUI423; Elagolix sodium [USAN]; NBI-56418 NA; 832720-36-2 (sodium); 5948VUI423; Elagolix sodium (USAN); sodium (R)-4-((2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)-1-phenylethyl)amino)butanoate; sodium;4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate; CHEMBL502182; Orilissa (TN); C32H29F5N3O5.Na; NBI56418 Na; SCHEMBL1641994; Elagolix sodium; NBI 56418NA; NBI-56418-NA; DTXSID601003247; EX-A2388; MFCD12546649; AKOS030524154; NBI56418; ABT-620; CCG-270333; SB16701; VA12044; AC-29671; AS-56299; HY-14369; CS-0003317; A13893; D09336; Q27261650; 4-((r)-2-[5-(2-fluoro-3-methoxy-phenyl)-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2h-pyrimidin-1-yl]-1-phenyl-ethylamino)-butyric acid sodium salt; Butanoic acid, 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-3,6-dihydro-4-methyl-2,6-dioxo-1(2H)-pyrimidinyl)-1-phenylethyl)amino)-, monosodium salt; Sodium 4-(((1R)-2-(5-(2-fluoro-3-methoxyphenyl)-3-((2-fluoro-6-(trifluoromethyl)phenyl)methyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)amino)butanoate; Sodium 4-({2-[5-(2-fluoro-3-methoxyphenyl)-3-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl]-1-phenylethyl}amino)butanoate
Clinical Status
Approved
PubChem CID
24785956
Formula
C32H29F5N3NaO5
Canonical SMILES
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)[O-])C4=C(C(=CC=C4)OC)F.[Na+]
InChI
1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1
InChIKey
DQYGXRQUFSRDCH-UQIIZPHYSA-M
   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=24785956"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 653.6 Topological Polar Surface Area 102
XlogP N.A. Complexity 1090
Heavy Atom Count 46 Rotatable Bond Count 12
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 11
Full List of Drug Formulations (DFMs) Containing This API
          Elagolix Sodium 300 mg capsule 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
Anhydrous Sodium Carbonate; Polyethylene Glycol 3350; Crospovidone; Colloidal Silicon Dioxide; Magnesium Stearate; Polyvinyl Alcohol; Titanium Dioxide; Polyethylene Glycol; Talc; Purified Water; Gelatin Capsule Shell; Fd&C Blue 2; Fda/E172 Yellow Iron Oxide; Titanium Dioxide; Gelatin; Shellac; Dehydrated Alcohol; Isopropyl Alcohol; Butyl Alcohol; Propylene Glycol; Strong Ammonia Solution; Black Iron Oxide; Potassium Hydroxide; Purified Water
                   Dosage Form Capsule
                   Company Abbvie
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
FD&C blue no. 2 DIG Info Adenosine receptor A3 (IC50 = 1 uM) [1]
Isopropyl alcohol DIG Info Lymphoma P388/ADR cells (IC50 = 0.22 uM) [2]
Propylene glycol DIG Info Albendazole monooxygenase (Inhibition ratio < 20 %) [3]
Gelatin DIG Info Mephenytoin 4-hydroxylase (EC50 = 20.5 uM) [4]
Polyvinyl alcohol DIG Info Debrisoquine 4-hydroxylase (EC50 = 354.8 uM) [4]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [5]
Crospovidone DIG Info Albendazole monooxygenase (Protein expression downregulation) [5]
Polyethylene glycol 3350 DIG Info Albendazole monooxygenase (Protein expression upregulation) [5]
Polyethylene glycol 4000 DIG Info Albendazole monooxygenase (Inhibition ratio < 40 %) [3]
          Elagolix Sodium 150 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
Mannitol; Sodium Carbonate Monohydrate; Pregelatinized Starch; Povidone; Magnesium Stearate; Polyvinyl Alcohol; Titanium Dioxide; Polyethylene Glycol; Talc; Carmine High Tint
                   Dosage Form Tablet
                   Company Abbvie
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [6]
Polyvinyl alcohol DIG Info Debrisoquine 4-hydroxylase (EC50 = 354.8 uM) [4]
Povidone DIG Info Cholesterol 25-hydroxylase (IC50 = 78.3 uM) [4]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [5]
Carmine DIG Info Solute carrier SLCO2B1 (Inhibition ratio = 29.4 %) [7]
Polyethylene glycol 4000 DIG Info Albendazole monooxygenase (Inhibition ratio < 40 %) [3]
Pregelatinized starch DIG Info Multidrug resistance protein 1 (Protein expression downregulation) [5]
          Elagolix Sodium 200 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
Mannitol; Sodium Carbonate Monohydrate; Pregelatinized Starch; Povidone; Magnesium Stearate; Polyvinyl Alcohol; Titanium Dioxide; Polyethylene Glycol; Talc; Iron Oxide Red
                   Dosage Form Tablet
                   Company Abbvie
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [6]
Polyvinyl alcohol DIG Info Debrisoquine 4-hydroxylase (EC50 = 354.8 uM) [4]
Povidone DIG Info Cholesterol 25-hydroxylase (IC50 = 78.3 uM) [4]
Magnesium stearate DIG Info Albendazole monooxygenase (Protein expression downregulation) [5]
Polyethylene glycol 4000 DIG Info Albendazole monooxygenase (Inhibition ratio < 40 %) [3]
Pregelatinized starch DIG Info Multidrug resistance protein 1 (Protein expression downregulation) [5]
References
1 The activities of drug inactive ingredients on biological targets. Science. 2020 Jul 24;369(6502):403-413.
2 Synthesis and evaluation of dihydropyrroloquinolines that selectively antagonize P-glycoprotein. J Med Chem. 2004 Mar 11; 47(6):1413-22.
3 Pharmaceutical excipients inhibit cytochrome P450 activity in cell free systems and after systemic administration. Eur J Pharm Biopharm. 2008 Sep;70(1):279-88.
4 Mediation of in vitro cytochrome p450 activity by common pharmaceutical excipients. Mol Pharm. 2013 Jul 1;10(7):2739-48.
5 Effects of commonly used excipients on the expression of CYP3A4 in colon and liver cells. Pharm Res. 2010 Aug;27(8):1703-12.
6 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.
7 Bacterial metabolism rescues the inhibition of intestinal drug absorption by food and drug additives. Proc Natl Acad Sci U S A. 2020 Jul 7;117(27):16009-16018.

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