I3MT-3 - Moligand™, ≥98% , Inhibitor of 3-Mercaptopyruvate sulfurtransferase, CAS No.459420-09-8, Inhibitor of 3-Mercaptopyruvate sulfurtransferase

CAS: 459420-09-8 Cat. No.: I413011 Molecular Weight: 310.37

GRADE & PURITY Moligand™, ≥98%

Synonyms

HMPSNE | 4(3H)-Pyrimidinone, 6-methyl-2-[[2-(1-naphthalenyl)-2-oxoethyl]thio]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

I3MT-3 I3MT-3 (HMPSNE, compound 3) is a potent, selective, and cell-membrane permeable inhibitor of 3-mercaptopyruvate sulfurtransferase (3MST) with IC50 of 2.7 μM. I3MT-3 targets a persulfurated cysteine residue located in the active site of 3MST.

Targets

3MST (Cell-free assay) 2.7 μM

Specifications

Synonyms

HMPSNE | 4(3H)-Pyrimidinone, 6-methyl-2-[[2-(1-naphthalenyl)-2-oxoethyl]thio]

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

I3MT-3 (HMPSNE, compound 3) is a potent, selective, and cell-membrane permeable inhibitor of 3-mercaptopyruvate sulfurtransferase (3MST) with IC50 of 2.7 μM. I3MT-3 targets a persulfurated cysteine residue located in the active site of 3MST.

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

INHIBITOR

Mechanism of action

Inhibitor of 3-Mercaptopyruvate sulfurtransferase

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773282
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773282
• Canonical Smiles: CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=CC3=CC=CC=C32
• IUPAC Name: 4-methyl-2-(2-naphthalen-1-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
• InChIKey: KKPLVAUVHOSUPR-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O2S/c1-11-9-16(21)19-17(18-11)22-10-15(20)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,19,21)
• Isomeric SMILES: CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=CC3=CC=CC=C32
• Molecular Weight: 310.37
• Reaxy-Rn: 37512745
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37512745&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aryl alkyl ketones Pyrimidones Alkylarylthioethers Hydropyrimidines Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Aryl thioether - Aryl alkyl ketone - Aryl ketone - Pyrimidone - Alkylarylthioether - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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)

MPST Tchem 3-mercaptopyruvate sulfurtransferase (1 Activities)

Discover Target: MPST

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MC-38 (857 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 62 mg/mL (199.76 mM); Ethanol: 2 mg/mL (6.44 mM); Water: Insoluble
• Molecular Weight: 310.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 310.078 Da
• Monoisotopic Mass: 310.078 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 527.000
• 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: 1