S-[4-[(4-Nitrobenzyl)oxy]phenethyl]isothiourea Methanesulfonate - Moligand™, ≥98%(HPLC) , Channel blocker of TRPC3;Channel blocker of TRPC5;Channel blocker of TRPC6, CAS No.182004-65-5, Channel blocker of TRPC3;Channel blocker of TRPC5;Channel blocker of TRPC6

CAS: 182004-65-5 Cat. No.: S161158 Molecular Weight: 427.49 EC Number: 689-434-5 PubChem CID: 9823846

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

GTPL4232 | HY-15415 | s4643 | 2-[2-[4-(4-NITROBENZYLOXY)PHENYL]ETHYL]ISOTHIOUREA MESYLATE | 2-(2-(4-(4-nitrobenzyloxy)phenyl)ethyl)isothiourea mesylate | C17H21N3O6S2 | methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate | A1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

KB-R7943 mesylate is a widely used inhibitor of the reverse Na+/Ca2+ exchanger (NCXrev) with IC50 of 5.7±2.1 μM. KB-R7943 mesylate induces cancer cell death via activating the JNK pathway and blocking autophagic flux.

Specifications

Synonyms

GTPL4232 | HY-15415 | s4643 | 2-[2-[4-(4-NITROBENZYLOXY)PHENYL]ETHYL]ISOTHIOUREA MESYLATE | 2-(2-(4-(4-nitrobenzyloxy)phenyl)ethyl)isothiourea mesylate | C17H21N3O6S2 | methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate | A1

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent, selective inhibitor of the reverse mode of the Na+/Ca2+ exchanger (IC50 = ~0.32 μM in guinea pig ventricular cells). Also potent blocker of TRPC channels (IC50 values are 0.46, 0.71 and 1.38 μM at TRPC3, TRPC6 and TRPC5, respectively).Potent, sele

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

CHANNEL BLOCKER

Mechanism of action

Channel blocker of TRPC3;Channel blocker of TRPC5;Channel blocker of TRPC6

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504764916
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764916
• Canonical Smiles: CS(=O)(=O)O.C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate
• InChIKey: WGIKEBHIKKWJLG-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)
• Isomeric SMILES: CS(=O)(=O)O.C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 9823846
• Molecular Weight: 427.49
• Reaxy-Rn: 9099076

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Sulfonyls Organosulfonic acids Alkanesulfonic acids Methanesulfonates Isothioureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboximidamides Organic salts Imines Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Not available
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Alkanesulfonic acid - Sulfonyl - Isothiourea - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Organooxygen compound - Organonitrogen compound - Organic salt - Organosulfur compound - Organic nitrogen compound - Imine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Associated Targets(Human)

TRPC3 Tchem Short transient receptor potential channel 3 (0 Activities)

Discover Target: TRPC3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPC5 Tchem Short transient receptor potential channel 5 (1 Activities)

Discover Target: TRPC5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPC6 Tchem Short transient receptor potential channel 6 (0 Activities)

Discover Target: TRPC6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Sensitivity: heat sensitive
• Molecular Weight: 427.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 427.087 Da
• Monoisotopic Mass: 427.087 Da
• Topological Polar Surface Area: 193.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 479.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3