MedKoo Cat#: 555794 | Name: ML417
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Description:

WARNING: This product is for research use only, not for human or veterinary use.

ML417 is a Highly Selective D3 Dopamine Receptor Agonist. ML417 potently promotes D3R-mediated β-arrestin translocation, G protein activation, and ERK1/2 phosphorylation (pERK) while lacking activity at other dopamine receptors. Screening of ML417 against multiple G protein-coupled receptors revealed exceptional global selectivity. Molecular modeling suggests that ML417 interacts with the D3R in a unique manner, possibly explaining its remarkable selectivity. ML417 was also found to protect against neurodegeneration of dopaminergic neurons derived from iPSCs.

Chemical Structure

ML417
ML417
CAS#1386162-69-1

Theoretical Analysis

MedKoo Cat#: 555794

Name: ML417

CAS#: 1386162-69-1

Chemical Formula: C22H25N3O3

Exact Mass: 379.1896

Molecular Weight: 379.46

Elemental Analysis: C, 69.64; H, 6.64; N, 11.07; O, 12.65

Price and Availability

Size Price Availability Quantity
50mg USD 450.00 2 Weeks
100mg USD 750.00 2 Weeks
200mg USD 1,250.00 2 Weeks
500mg USD 1,950.00 2 Weeks
1g USD 2,950.00 2 Weeks
2g USD 5,250.00 2 Weeks
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Related CAS #
No Data
Synonym
ML417; ML-417; ML 417;
IUPAC/Chemical Name
1H-Indol-2-yl[4-[2-(4-methoxyphenoxy)ethyl]-1-piperazinyl]methanone
InChi Key
HAZPAMUWUHDPDA-UHFFFAOYSA-N
InChi Code
InChI=1S/C22H25N3O3/c1-27-18-6-8-19(9-7-18)28-15-14-24-10-12-25(13-11-24)22(26)21-16-17-4-2-3-5-20(17)23-21/h2-9,16,23H,10-15H2,1H3
SMILES Code
O=C(C(N1)=CC2=C1C=CC=C2)N3CCN(CCOC4=CC=C(OC)C=C4)CC3
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info
Product Data
Biological target:
ML417 is a selective and brain penetrant D3 dopamine receptor (D3R) agonist, with an EC50 of 38 nM.
In vitro activity:
The optimized compound, ML417 (20), potently promotes D3R-mediated β-arrestin translocation, G protein activation, and ERK1/2 phosphorylation (pERK) while lacking activity at other dopamine receptors. Screening of ML417 against multiple G protein-coupled receptors revealed exceptional global selectivity. Molecular modeling suggests that ML417 interacts with the D3R in a unique manner, possibly explaining its remarkable selectivity. ML417 was also found to protect against neurodegeneration of dopaminergic neurons derived from iPSCs. Reference: J Med Chem. 2020 May 28;63(10):5526-5567. https://pubmed.ncbi.nlm.nih.gov/32342685/
In vivo activity:
TBD
Solvent mg/mL mM comments
Solubility
DMSO 50.0 131.77
Note: There can be variations in solubility for the same chemical from different vendors or different batches from the same vendor. The following factors can affect the solubility of the same chemical: solvent used for crystallization, residual solvent content, polymorphism, salt versus free form, degree of hydration, solvent temperature. Please use the solubility data as a reference only. Warming and sonication will facilitate dissolving. Still have questions? Please contact our Technical Support scientists.

Preparing Stock Solutions

The following data is based on the product molecular weight 379.46 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
Moritz AE, Free RB, Weiner WS, Akano EO, Gandhi D, Abramyan A, Keck TM, Ferrer M, Hu X, Southall N, Steiner J, Aubé J, Shi L, Frankowski KJ, Sibley DR. Discovery, Optimization, and Characterization of ML417: A Novel and Highly Selective D3 Dopamine Receptor Agonist. J Med Chem. 2020 May 28;63(10):5526-5567. doi: 10.1021/acs.jmedchem.0c00424. Epub 2020 May 12. PMID: 32342685; PMCID: PMC7262777.
In vitro protocol:
Moritz AE, Free RB, Weiner WS, Akano EO, Gandhi D, Abramyan A, Keck TM, Ferrer M, Hu X, Southall N, Steiner J, Aubé J, Shi L, Frankowski KJ, Sibley DR. Discovery, Optimization, and Characterization of ML417: A Novel and Highly Selective D3 Dopamine Receptor Agonist. J Med Chem. 2020 May 28;63(10):5526-5567. doi: 10.1021/acs.jmedchem.0c00424. Epub 2020 May 12. PMID: 32342685; PMCID: PMC7262777.
In vivo protocol:
TBD
Moritz AE, Free RB, Weiner WS, et al. Discovery, Optimization, and Characterization of ML417: A Novel and Highly Selective D3 Dopamine Receptor Agonist. J Med Chem. 2020;63(10):5526‐5567. doi:10.1021/acs.jmedchem.0c00424