DDR1-IN-1

CAS# 1449685-96-4

DDR1-IN-1

Catalog No. BCC5170----Order now to get a substantial discount!

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Chemical structure

DDR1-IN-1

3D structure

Chemical Properties of DDR1-IN-1

Cas No. 1449685-96-4 SDF Download SDF
PubChem ID 72836888 Appearance Powder
Formula C30H31F3N4O3 M.Wt 552.59
Type of Compound N/A Storage Desiccate at -20°C
Solubility DMSO : 100 mg/mL (180.97 mM; Need ultrasonic)
H2O : < 0.1 mg/mL (insoluble)
Chemical Name 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
SMILES CCN1CCN(CC1)CC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)OC4=CC5=C(C=C4)NC(=O)C5)C(F)(F)F
Standard InChIKey AOZPVMOOEJAZGK-UHFFFAOYSA-N
Standard InChI InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
General tips For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months.
We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months.
Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it.
About Packaging 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial.
2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial.
3. Try to avoid loss or contamination during the experiment.
Shipping Condition Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request.

Biological Activity of DDR1-IN-1

DescriptionDDR1-IN-1 is a potent and selective DDR1 receptor tyrosine kinase inhibitor with IC50/EC50 of 105 nM/87 nM; 4-fold less potent for DDR2 (IC50= 413 nM). IC50 value: 105 nM [1] Target: DDR1 We confirmed the observed binding to DDR1 using an enzymatic kinase assay employing the Lanthascreen technology. In this assay DDR1-IN-1 exhibits an IC50 of 105 nM against DDR1 and 413 nM against DDR2. DDR1-IN-1 and DDR1-IN-2 inhibited basal DDR1 autophosphorylation with an EC50 of 86 nM and 9 nM, respectively. Both DDR1-IN-1 and DDR1-IN-2 demonstrated weaker inhibition of DDR1 autophosphorylation in the absence of collagen stimulation.

References:
[1]. Kim HG, et al. Discovery of a potent and selective DDR1 receptor tyrosine kinase inhibitor. ACS Chem Biol. 2013 Oct 18;8(10):2145-50.

DDR1-IN-1 Dilution Calculator

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Preparing Stock Solutions of DDR1-IN-1

1 mg 5 mg 10 mg 20 mg 25 mg
1 mM 1.8097 mL 9.0483 mL 18.0966 mL 36.1932 mL 45.2415 mL
5 mM 0.3619 mL 1.8097 mL 3.6193 mL 7.2386 mL 9.0483 mL
10 mM 0.181 mL 0.9048 mL 1.8097 mL 3.6193 mL 4.5241 mL
50 mM 0.0362 mL 0.181 mL 0.3619 mL 0.7239 mL 0.9048 mL
100 mM 0.0181 mL 0.0905 mL 0.181 mL 0.3619 mL 0.4524 mL
* Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations.

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Background on DDR1-IN-1

DDR1-IN-1 is a potent and selective DDR1 receptor tyrosine kinase inhibitor with IC50/EC50 of 105 nM/87 nM; 4-fold less potent for DDR2 (IC50= 413 nM).

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References on DDR1-IN-1

Structural mechanisms determining inhibition of the collagen receptor DDR1 by selective and multi-targeted type II kinase inhibitors.[Pubmed:24768818]

J Mol Biol. 2014 Jun 26;426(13):2457-70.

The discoidin domain receptors (DDRs), DDR1 and DDR2, form a unique subfamily of receptor tyrosine kinases that are activated by the binding of triple-helical collagen. Excessive signaling by DDR1 and DDR2 has been linked to the progression of various human diseases, including fibrosis, atherosclerosis and cancer. We report the inhibition of these unusual receptor tyrosine kinases by the multi-targeted cancer drugs imatinib and ponatinib, as well as the selective type II inhibitor DDR1-IN-1. Ponatinib is identified as the more potent molecule, which inhibits DDR1 and DDR2 with an IC50 of 9nM. Co-crystal structures of human DDR1 reveal a DFG-out conformation (DFG, Asp-Phe-Gly) of the kinase domain that is stabilized by an unusual salt bridge between the activation loop and alphaD helix. Differences to Abelson kinase (ABL) are observed in the DDR1 P-loop, where a beta-hairpin replaces the cage-like structure of ABL. P-loop residues in DDR1 that confer drug resistance in ABL are therefore accommodated outside the ATP pocket. Whereas imatinib and ponatinib bind potently to both the DDR and ABL kinases, the hydrophobic interactions of the ABL P-loop appear poorly satisfied by DDR1-IN-1 suggesting a structural basis for its DDR1 selectivity. Such inhibitors may have applications in clinical indications of DDR1 and DDR2 overexpression or mutation, including lung cancer.

Discovery of a potent and selective DDR1 receptor tyrosine kinase inhibitor.[Pubmed:23899692]

ACS Chem Biol. 2013 Oct 18;8(10):2145-50.

The DDR1 receptor tyrosine kinase is activated by matrix collagens and has been implicated in numerous cellular functions such as proliferation, differentiation, adhesion, migration, and invasion. Here we report the discovery of a potent and selective DDR1 inhibitor, DDR1-IN-1, and present the 2.2 A DDR1 co-crystal structure. DDR1-IN-1 binds to DDR1 in the 'DFG-out' conformation and inhibits DDR1 autophosphorylation in cells at submicromolar concentrations with good selectivity as assessed against a panel of 451 kinases measured using the KinomeScan technology. We identified a mutation in the hinge region of DDR1, G707A, that confers >20-fold resistance to the ability of DDR1-IN-1 to inhibit DDR1 autophosphorylation and can be used to establish what pharmacology is DDR1-dependent. A combinatorial screen of DDR1-IN-1 with a library of annotated kinase inhibitors revealed that inhibitors of PI3K and mTOR such as GSK2126458 potentiate the antiproliferative activity of DDR1-IN-1 in colorectal cancer cell lines. DDR1-IN-1 provides a useful pharmacological probe for DDR1-dependent signal transduction.

Description

DDR1-IN-1 is a potent and selective DDR1 receptor tyrosine kinase inhibitor with an IC50 of 105 nM; 4-fold less potent for DDR2 (IC50 = 413 nM).

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