ML346 - ≥97% , CAS No.100872-83-1

CAS: 100872-83-1 Cat. No.: M413522 분자식: C₁₄H₁₂N₂O₄ 분자량: 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

개요

Information

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

Targets

HSP70

Specifications

동의어

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

사양 및 순도

≥97%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥97%

제품 특성

• ALogP: 1.315
• hba_count: 4
• HBD 수: 2
• 회전 가능한 결합: 3

이름과 식별자

• Pubchem Sid: 504760119
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760119
• 정식 스마일: 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+
• 이성체 SMILES: COC1=CC=C(C=C1)/C=C/C=C2C(=O)NC(=O)NC2=O
• 분자량: 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
    • 분류 Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidones
          • Level6 Barbituric acid derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 4 mg/mL (14.69 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg/mL) 최대 용해도: 27
• DMSO(mM) 최대 용해도: 99.169911114376
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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