ML-SI3
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MedKoo CAT#: 556041

CAS#: 891016-02-7 (racemate)

Description: ML-SI3 is a chemical compound which acts as an "antagonist" (i.e. channel blocker) of the TRPML family of calcium channels, with greatest activity at the TRPML1 channel, although it also blocks the related TRPML2 and TRPML3 channels with lower affinity. It is used for research into the role of TRPML1 and its various functions in lysosomes and elsewhere in the body.

Chemical Structure

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ML-SI3
CAS# 891016-02-7 (racemate)
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 556041
Name: ML-SI3
CAS#: 891016-02-7 (racemate)
Chemical Formula: C23H31N3O3S
Exact Mass: 429.21
Molecular Weight: 429.579
Elemental Analysis: C, 64.31; H, 7.27; N, 9.78; O, 11.17; S, 7.46

Price and Availability

Size Price Availability Quantity
5mg USD 90 Ready to ship
10mg USD 150 Ready to ship
25mg USD 250 Ready to ship
50mg USD 450 Ready to ship
100mg USD 750 Ready to ship
200mg USD 1350 Ready to ship
500mg USD 2950 Ready to ship
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Related CAS #: 2563870-87-9 (SS-isomer)   891016-02-7 (racemate),  

Synonym: ML-SI3; ML SI3; MLSI3; ML SI 3; MLSI-3;

IUPAC/Chemical Name: N-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]cyclohexyl)benzenesulfonamide

InChi Key: OVTXOMMQHRIKGL-UHFFFAOYSA-N

InChi Code: InChI=1S/C23H31N3O3S/c1-29-23-14-8-7-13-22(23)26-17-15-25(16-18-26)21-12-6-5-11-20(21)24-30(27,28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21,24H,5-6,11-12,15-18H2,1H3

SMILES Code: O=S(C1=CC=CC=C1)(NC2C(N3CCN(C4=CC=CC=C4OC)CC3)CCCC2)=O

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: To be determined

Shelf Life: >2 years if stored properly

Drug Formulation: To be determined

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:

Biological target: ML-SI3 is a potent TRPML channel inhibitor with IC50s of 4.7 µM and 1.7 µM for TRPML1 and TRPML2, respectively.
In vitro activity: A cryo-electron microscopy structure of human TRPML1 with ML-SI3 at 2.9-Å resolution was reported. ML-SI3 binds to the hydrophobic cavity created by S5, S6, and PH1, the same cavity where the synthetic agonist ML-SA1 binds. Electrophysiological characterizations show that ML-SI3 can compete with ML-SA1, blocking channel activation yet does not inhibit PI(3,5)P2-dependent activation of the channel. Reference: Structure. 2021 Nov 4;29(11):1295-1302.e3. https://pubmed.ncbi.nlm.nih.gov/34171299/
In vivo activity: TBD

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 43.0 100.10

Preparing Stock Solutions

The following data is based on the product molecular weight 429.58 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: 1. Rühl P, Rosato AS, Urban N, Gerndt S, Tang R, Abrahamian C, Leser C, Sheng J, Jha A, Vollmer G, Schaefer M, Bracher F, Grimm C. Estradiol analogs attenuate autophagy, cell migration and invasion by direct and selective inhibition of TRPML1, independent of estrogen receptors. Sci Rep. 2021 Apr 15;11(1):8313. doi: 10.1038/s41598-021-87817-4. PMID: 33859333; PMCID: PMC8050276. 2. Schmiege P, Fine M, Li X. Atomic insights into ML-SI3 mediated human TRPML1 inhibition. Structure. 2021 Nov 4;29(11):1295-1302.e3. doi: 10.1016/j.str.2021.06.003. Epub 2021 Jun 24. PMID: 34171299; PMCID: PMC8570993.
In vitro protocol: 1. Rühl P, Rosato AS, Urban N, Gerndt S, Tang R, Abrahamian C, Leser C, Sheng J, Jha A, Vollmer G, Schaefer M, Bracher F, Grimm C. Estradiol analogs attenuate autophagy, cell migration and invasion by direct and selective inhibition of TRPML1, independent of estrogen receptors. Sci Rep. 2021 Apr 15;11(1):8313. doi: 10.1038/s41598-021-87817-4. PMID: 33859333; PMCID: PMC8050276. 2. Schmiege P, Fine M, Li X. Atomic insights into ML-SI3 mediated human TRPML1 inhibition. Structure. 2021 Nov 4;29(11):1295-1302.e3. doi: 10.1016/j.str.2021.06.003. Epub 2021 Jun 24. PMID: 34171299; PMCID: PMC8570993.
In vivo protocol: TBD

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1: Schmiege P, Fine M, Li X. Atomic insights into ML-SI3 mediated human TRPML1 inhibition. Structure. 2021 Jun 19:S0969-2126(21)00207-0. doi: 10.1016/j.str.2021.06.003. Epub ahead of print. PMID: 34171299.


2: Leser C, Keller M, Gerndt S, Urban N, Chen CC, Schaefer M, Grimm C, Bracher F. Chemical and pharmacological characterization of the TRPML calcium channel blockers ML-SI1 and ML-SI3. Eur J Med Chem. 2021 Jan 15;210:112966. doi: 10.1016/j.ejmech.2020.112966. Epub 2020 Oct 24. PMID: 33187805.


3: Li D, Shao R, Wang N, Zhou N, Du K, Shi J, Wang Y, Zhao Z, Ye X, Zhang X, Xu H. Sulforaphane Activates a lysosome-dependent transcriptional program to mitigate oxidative stress. Autophagy. 2021 Apr;17(4):872-887. doi: 10.1080/15548627.2020.1739442. Epub 2020 Mar 15. PMID: 32138578; PMCID: PMC8078734.