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Purity: ≥98%
BIBF0775, a 6-substituted indolinone analog, is a novel, potent and selective inhibitor of transforming growth factor β (TGFβ) type I receptor (Alk5) with an IC50 of 34 nM. Inhibition of transforming growth factor β (TGFβ) type I receptor (Alk5) offers a novel approach for the treatment of fibrotic diseases and cancer. BIBF0775 was identified as a new chemotype inhibiting TGFβRI concomitant with a low cross-reactivity among the human kinome. It also showed additional inhibition of platelet-derived growth factor receptor alpha (PDGFRα), contributing to an interesting pharmacological profile. In contrast, p38 kinase, which is often inhibited by TGFβRI inhibitors, was not targeted by derivatives based on the indolinone chemotype. X-ray structure of BIBF0775 indicated that it was soaked into the kinase domain of TGFβRI, optimization furnished potent and selective inhibitors of TGFβRI. Potent inhibition translated well into good inhibition of TGFβRI-mediated phosphorylation of Smad2/3, demonstrating efficacy in a cellular setting.
| Molecular Formula |
C31H34N4O2
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| Molecular Weight |
494.64
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| Exact Mass |
494.27
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| Elemental Analysis |
C, 75.28; H, 6.93; N, 11.33; O, 6.47
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| CAS # |
334951-90-5
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| Related CAS # |
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| PubChem CID |
135837779
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| Appearance |
Light yellow to yellow solid powder
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| LogP |
5.7
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
37
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| Complexity |
767
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| Defined Atom Stereocenter Count |
0
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| InChi Key |
JGQSLTZPBLZNBX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,33,36H,3,5,8-9,18-19,21H2,1-2H3
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| Chemical Name |
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| Synonyms |
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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 |
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| 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) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.21 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.08 mg/mL (4.21 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.08 mg/mL (4.21 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.0217 mL | 10.1084 mL | 20.2167 mL | |
| 5 mM | 0.4043 mL | 2.0217 mL | 4.0433 mL | |
| 10 mM | 0.2022 mL | 1.0108 mL | 2.0217 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.
J Med Chem.2010 Oct 28;53(20):7287-95. |
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Crystal structure of TGFbRI complexed with an indolinone inhibitor.J Med Chem.2010 Oct 28;53(20):7287-95. |
Crystal structure of TGFbRI complexed with an indolinone inhibitor.J Med Chem.2010 Oct 28;53(20):7287-95. |
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