I3MT-3 - Moligand™, 10mM in DMSO , Inhibitor of 3-Mercaptopyruvate sulfurtransferase, CAS No.459420-09-8, Inhibitor of 3-Mercaptopyruvate sulfurtransferase

CAS: 459420-09-8 Cat. No.: I424080 Formula: C₁₇H₁₄N₂O₂S Peso molecolare: 310.37

QUALITÀ & PUREZZA Moligand™, 10mM in DMSO

Synonyms

HMPSNE4(3H)​-​Pyrimidinone,6-​methyl-​2-​[[2-​(1-​naphthalenyl)​-​2-​oxoethyl]​thio]​-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

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

Specifiche

Sinonimi

HMPSNE4(3H)​-​Pyrimidinone,6-​methyl-​2-​[[2-​(1-​naphthalenyl)​-​2-​oxoethyl]​thio]​-

Specifiche e purezza

Moligand™, 10mM in DMSO

Meccanismi biochimici e fisiologici

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.

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of 3-Mercaptopyruvate sulfurtransferase

Nomi e identificatori

Pubchem Sid

528764845

Sorrisi canonici

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)

Isomeri SMILES

CC1=CC(=O)NC(=N1)SCC(=O)C2=CC=CC3=CC=CC=C32

Peso molecolare

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
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

MPST Tchem 3-mercaptopyruvate sulfurtransferase (1 Activities)

Discover Target: MPST

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

Obiettivi associati (non umani)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 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