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(1S,2S) -ML-SI3

CAT: 0804-HY-134819-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-134819-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(1S,2S) -ML-SI3 is a trans-isomer of ML-SI3 that targets all three isoforms of TRPML. (1S,2S) -ML-SI3 is an activator of TRPML2 and TRPML3 (EC50=2.7 μM/10.8 μM) and a potent inhibitor of TRPML1 (IC50=5.9 μM) [1].
CAS Number
2563870-87-9
Product Name Alternative
(+) -trans-ML-SI3
UNSPSC
12352005
Target
TRP Channel
Type
Reference compound
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/1s-2s-ml-si3.html
Purity
99.96
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
COC1=CC=CC=C1N2CCN([C@H]3CCCC[C@@H]3NS(C4=CC=CC=C4)(=O)=O)CC2
Molecular Formula
C23H31N3O3S
Molecular Weight
429.58
References & Citations
[1]Leser C, et al. Chemical and pharmacological characterization of the TRPML calcium channel blockers ML-SI1 and ML-SI3. Eur J Med Chem. 2021 Jan 15;210:112966.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
TRPML1; TRPML2; TRPML3

Chemical Information

(1S,2S)-ML-SI3
CAS Number2563870-87-9
PubChem CID94784693
IUPAC NameN-[(1S,2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
Molecular FormulaC23H31N3O3S
Molecular Weight429.6
XLogP3.8
Topological Polar Surface Area70.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity624
SMILES
COC1=CC=CC=C1N2CCN(CC2)[C@H]3CCCC[C@@H]3NS(=O)(=O)C4=CC=CC=C4
InChI
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/t20-,21-/m0/s1
InChIKey
OVTXOMMQHRIKGL-SFTDATJTSA-N
Chemical Structure
2D Structure
2D structure of (1S,2S)-ML-SI3
CAS: 2563870-87-9
CID: 94784693
Formula: C23H31N3O3S
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass429.20861303
Monoisotopic Mass429.20861303
Topological Polar Surface Area70.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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