(rel)-ML-SI3 - ≥99% , CAS No.2108567-79-7

CAS: 2108567-79-7 Cat. No.: R1424383 Molecular Weight: 429.6 EC Number: 855-773-4 PubChem CID: 94784696

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Overview

(rel)-ML-SI3 is one of the active ingredients of ML-SI3 (another component is (cis)-ML-SI3) that targets three isoforms of TRPML. (rel)-ML-SI3 is an inhibitor of TRPML1 and TRPML3 ( IC 50 =3.1 μM/28.5 μM), and a potent activator of TRPML2 ( EC 50 =3.3 μM).

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2CCN(CC2)C3CCCCC3NS(=O)(=O)C4=CC=CC=C4
• IUPAC Name: N-[(1R,2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
• InChIKey: OVTXOMMQHRIKGL-NHCUHLMSSA-N
• 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-/m1/s1
• Isomeric SMILES: COC1=CC=CC=C1N2CCN(CC2)[C@@H]3CCCC[C@H]3NS(=O)(=O)C4=CC=CC=C4
• PubChem CID: 94784696
• Molecular Weight: 429.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Methoxyanilines Aminophenyl ethers Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers N-alkylpiperazines Cyclohexylamines Organosulfonamides Aminosulfonyl compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Aminophenyl ether - Benzenesulfonyl group - Methoxyaniline - Anisole - Tertiary aliphatic/aromatic amine - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - Alkyl aryl ether - Cyclohexylamine - N-alkylpiperazine - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y