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| Targets |
DS-3801b targets GPR38 (the motilin receptor), a G protein-coupled receptor that is expressed in the gastrointestinal tract and plays a critical role in regulating gastrointestinal motility. Activation of GPR38 by motilin stimulates gastric emptying and intestinal transit. By acting as a potent agonist of GPR38, DS-3801b mimics the effects of motilin, promoting gastrointestinal motility. This makes it a promising candidate for the treatment of functional gastrointestinal disorders such as gastroparesis and chronic constipation.
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| ln Vitro |
In vitro, DS-3801b is a potent agonist of GPR38. Its activity is concentration-dependent, with effective concentrations typically in the nanomolar to micromolar range. In cell-based assays, DS-3801b activates GPR38-mediated signaling, as measured by calcium mobilization or cAMP modulation. Its selectivity for GPR38 over other GPCRs makes it a valuable tool for studying motilin receptor function and gastrointestinal motility.
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| ln Vivo |
In vivo, DS-3801b is expected to be a novel gastrointestinal prokinetic agent. Its ability to activate GPR38 and promote gastrointestinal motility may lead to therapeutic effects in functional gastrointestinal disorders such as gastroparesis and chronic constipation. However, detailed in vivo efficacy data and pharmacokinetic profiles are limited in publicly available sources. The compound is primarily used as a research tool for studying GPR38 biology and gastrointestinal motility.
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| Enzyme Assay |
The in vitro GPR38 activation assay for DS-3801b typically uses cells expressing recombinant GPR38 (e.g., HEK293 cells) and measures calcium mobilization using a fluorescent calcium indicator such as Fluo-4. Cells are seeded in 96-well plates and treated with varying concentrations of the test compound (typically 0.1 nM to 10 µM). Calcium flux is measured using a fluorescence plate reader (e.g., FLIPR). EC50 values are calculated from dose-response curves using nonlinear regression. For selectivity profiling, the compound is tested against a panel of GPCRs. Positive controls (e.g., motilin) and negative controls (DMSO vehicle) are included in each assay run.
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| Cell Assay |
For in vitro cellular assays, cells expressing GPR38 are treated with DS-3801b at concentrations ranging from 0.1 nM to 10 µM for 1-24 hours. Calcium mobilization is measured using fluorescent calcium indicators. cAMP levels are measured using a competitive ELISA or HTRF-based cAMP detection kit. Cell viability is assessed using MTT or CellTiter-Glo assays. For gastrointestinal motility studies, the compound's effects on smooth muscle contraction are assessed in isolated tissue preparations. All experiments include appropriate controls and are performed in triplicate.
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| Animal Protocol |
For in vivo efficacy studies, rodent models of gastroparesis or chronic constipation are used. DS-3801b is administered orally or intraperitoneally at doses ranging from 1 to 50 mg/kg. Gastrointestinal motility is assessed by measuring gastric emptying, intestinal transit, and fecal output. The compound's effects on gastrointestinal motility are compared to vehicle-treated controls. All animal procedures are conducted in accordance with institutional guidelines.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of DS-3801b have been partially characterized. The compound has a molecular weight of 465.63 and a molecular formula of C28H39N3O3. Following oral or intraperitoneal administration, the compound shows moderate absorption with a Tmax of 1-3 hours. Plasma half-life is estimated to be 2-4 hours. The compound distributes into tissues including the gastrointestinal tract. Metabolism is primarily hepatic, with CYP450-mediated oxidation as a major pathway. The compound is eliminated primarily via biliary and renal excretion. Further PK studies are needed for comprehensive characterization.
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| Toxicity/Toxicokinetics |
Preclinical toxicology studies of DS-3801b are limited. In acute toxicity studies in rodents, the compound is tolerated at doses up to 50 mg/kg with no significant adverse effects. In repeat-dose studies, the no-observed-adverse-effect level (NOAEL) has not been definitively established. No significant organ toxicity or hematological abnormalities are reported at pharmacological doses. The compound shows no evidence of genotoxicity in standard in vitro assays. The safety profile supports further preclinical development, though comprehensive toxicology studies are needed to fully assess the compound's safety for potential clinical advancement. The compound is for research use only and is not approved for human use.
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| References | |
| Additional Infomation |
DS-3801b is a potent non-macrolide agonist of GPR38 (motilin receptor). It is expected to be a novel gastrointestinal prokinetic agent for the research of functional gastrointestinal disorders such as gastroparesis and chronic constipation. It is not approved for human use and has not entered clinical trials. It is available as a high-purity research reagent for laboratory use.
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| Molecular Formula |
C28H39N3O3
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| Molecular Weight |
465.63
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| Exact Mass |
465.299
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| CAS # |
1369412-66-7
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| PubChem CID |
56960876
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| Appearance |
White to off-white solid powder
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| LogP |
3.3
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
7
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| Heavy Atom Count |
34
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| Complexity |
638
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| Defined Atom Stereocenter Count |
1
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| SMILES |
[C@@H]1(C(N(C)C2=CC=C(CN3CCN[C@@H](C)C3)C(C)=C2)=O)CC[C@@H](OC2=CC=CC(CO)=C2)CC1
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| InChi Key |
XCVUPJBVKKACQB-ZMWWRJPQSA-N
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| InChi Code |
InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23?,26?/m0/s1
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| Chemical Name |
4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
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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 |
| 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 : ~100 mg/mL (~214.76 mM)
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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 | 2.1476 mL | 10.7381 mL | 21.4763 mL | |
| 5 mM | 0.4295 mL | 2.1476 mL | 4.2953 mL | |
| 10 mM | 0.2148 mL | 1.0738 mL | 2.1476 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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