ML346 - ≥97% , CAS No.100872-83-1

CAS: 100872-83-1 Cat. No.: M413522 Summenformel: C₁₄H₁₂N₂O₄ Molekulargewicht: 272.26

GRADE & PURITY ≥97%

Synonyms

2,​4,​6(1H,​3H,​5H)​-​Pyrimidinetrione,5-​[3-​(4-​methoxyphenyl)​-​2-​propen-​1-​ylidene]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

ML346 ML346 is a Hsp70 activator and a novel modulator of proteostasis for protein conformational diseases.

Targets

HSP70

Specifications

Synonyme

2,​4,​6(1H,​3H,​5H)​-​Pyrimidinetrione,5-​[3-​(4-​methoxyphenyl)​-​2-​propen-​1-​ylidene]​-

Spezifikationen & Reinheit

≥97%

Biochemische und physiologische Mechanismen

ML346 is a Hsp70 activator and a novel modulator of proteostasis for protein conformational diseases.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Produkteigenschaften

• ALogP: 1.315
• hba_count: 4
• HBD-Zahl: 2
• Rotationsfähige Bindung: 3

Namen und Kennungen

• Pubchem Sid: 504760119
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760119
• Kanonisches Lächeln: COC1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)NC2=O
• IUPAC Name: 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
• InChIKey: IXYLVJHFJKDHRM-NSCUHMNNSA-N
• INCHI: 1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b3-2+
• Isomere SMILES: COC1=CC=C(C=C1)/C=C/C=C2C(=O)NC(=O)NC2=O
• Molekulargewicht: 272.26
• Reaxy-Rn: 23991111
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23991111&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Ebene5 Pyrimidones
          • Ebene6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidones
• Direct Parent: Barbituric acid derivatives
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles N-acyl ureas Alkyl aryl ethers Diazinanes Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Barbiturate - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Ureide - N-acyl urea - Monocyclic benzene moiety - 1,3-diazinane - Benzenoid - Dicarboximide - Urea - Carbonic acid derivative - Carboxylic acid derivative - Azacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as barbituric acid derivatives. These are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
• 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

Zugehörige Ziele (menschlich)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

Zugehörige Ziele (nicht menschlich)

CTSL Cathepsin L (58 Activities)

Discover Target: CTSL

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

Staphylococcus aureus (210822 Activities)

Explore this target

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

Escherichia coli (133304 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 4 mg/mL (14.69 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/ml) Maximale Löslichkeit: 27
• DMSO (mM) Maximale Löslichkeit: 99.169911114376
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 272.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 272.08 Da
• Monoisotopic Mass: 272.08 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1