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Purity: ≥98%
Sufugolix (formerly known as TAK-013) is a novel, highly potent, non-peptide, selective and orally bioavailable luteinizing hormone-releasing hormone (LHRH) receptor antagonist with anticancer activity. It inhibits LHRH with an IC50 of 0.1 nM. Sufugolix was under development for the treatment of endometriosis and uterine leiomyoma and reached phase II clinical trials for both of these indications, but was discontinued.
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| ln Vitro |
Sufugolix shows selectivity for the human receptor over the monkey and rat receptors that is more than three and two thousand times, respectively. On CHO cells expressing the human (IC50=0.1 nM) and monkey (IC50=0.6 nM) receptors, sufugolix effectively inhibits LHRH function. Using high-temperature molecular dynamics computation for the conformational analysis of sufugolix, it is found that the trans conformer of the methoxyurea is less populated than the cis conformer [1].
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| ln Vivo |
In castrated male cynomolgus monkeys, oral administration of sufugolix at a dose of 30 mg/kg results in an almost complete suppression of the plasma LH levels with a long enough half-life (more than 24 hours). Sufugolix has maximal plasma concentrations of 0.34 μM at 6 hours after treatment and 0.18 μM at 4 hours after administration at dosages of 30 and 10 mg/kg, respectively[1].
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| Additional Infomation |
Drug Indication
Investigated for use/treatment in endometriosis and uterine fibroids. Mechanism of Action Endometriosis is a painful, fertility threatening condition that is a result of tissue similar to that found in the womb lining growing elsewhere in the pelvis. The condition is sex hormone dependent, with gonadotropin releasing hormone (GnRH), a hypothalamic decapeptide amide that plays an important part in the regulation of reproductive processes, being implicated. TAK-013 behaves as an insurmountable antagonist at the human receptor (hGnRHR). It suppresses gonadotropin release. |
| Molecular Formula |
C36H31N5O4F2S
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| Molecular Weight |
667.72424
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| Exact Mass |
667.206
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| CAS # |
308831-61-0
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| PubChem CID |
3038517
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| Appearance |
Light yellow to yellow solid powder
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| Density |
1.383g/cm3
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| Index of Refraction |
1.667
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| LogP |
6.986
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
8
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| Rotatable Bond Count |
10
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| Heavy Atom Count |
48
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| Complexity |
1090
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
UCQSBGOFELXYIN-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
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| Chemical Name |
1-(4-(5-((benzyl(methyl)amino)methyl)-1-(2,6-difluorobenzyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-methoxyurea
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| Synonyms |
TAK013; TAK-013; TAK 013.
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product is not stable in solution, please use freshly prepared working solution for optimal results. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO : ~20 mg/mL (~29.95 mM)
H2O : < 0.1 mg/mL |
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.4976 mL | 7.4882 mL | 14.9763 mL | |
| 5 mM | 0.2995 mL | 1.4976 mL | 2.9953 mL | |
| 10 mM | 0.1498 mL | 0.7488 mL | 1.4976 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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