ML 349 - ≥98% , CAS No.890819-86-0

CAS: 890819-86-0 Cat. No.: M288686 Fórmula: C₂₃H₂₂N₂O₄S₂ Peso molecular: 454.56

GRAU & PUREZA ≥98%

Synonyms

(5,5-Dioxido-4H-thieno[3,2-c][1]benzothiopyran-2-yl)[4-(4-methoxyphenyl)-1-piperazinyl]methanone | ML 349 | ML-349 | (5,5-Dioxo-4H-thieno[4,5-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Sinónimos

(5,5-Dioxido-4H-thieno[3,2-c][1]benzothiopyran-2-yl)[4-(4-methoxyphenyl)-1-piperazinyl]methanone | ML 349 | ML-349 | (5,5-Dioxo-4H-thieno[4,5-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

Selective and reversible lysophospholipase 2 (LYPLA2) inhibitor (IC50= 144 nM). Displays selectively over LYPLA1 and 20 other serine hydrolases (IC50values are >3000 and >10,000 nM respectively).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504768073

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768073

Sorrisos canónicos

COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O)(=O)C4

IUPAC Name

(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

InChIKey

YVIJPELUPZUEJX-UHFFFAOYSA-N

INCHI

1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3

SMILES isoméricas

COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O)(=O)C4

Peso molecular

454.56

Reaxy-Rn

22801384

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22801384&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines 1-benzothiopyrans Methoxyanilines Aminophenyl ethers Thiophene carboxamides 2,3,5-trisubstituted thiophenes Phenoxy compounds 2-heteroaryl carboxamides Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Sulfones Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Methoxyaniline - Aminophenyl ether - Benzothiopyran - 1-benzothiopyran - Thiophene carboxylic acid or derivatives - Thiophene carboxamide - 2-heteroaryl carboxamide - Anisole - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - 2,3,5-trisubstituted thiophene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Sulfone - Tertiary carboxylic acid amide - Thiophene - Carboxamide group - Tertiary amine - Amino acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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

Alvos associados (humanos)

LYPLA2 Tchem Acyl-protein thioesterase 2 (2 Activities)

Discover Target: LYPLA2

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

NQO2 Tchem Quinone reductase 2 (885 Activities)

Discover Target: NQO2

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

HepG2 (196354 Activities)

Explore this target

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

PDXK Tbio Pyridoxal kinase (263 Activities)

Discover Target: PDXK

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

LYPLA1 Tchem Acyl-protein thioesterase 1 (16 Activities)

Discover Target: LYPLA1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

LYPLA2 Tchem Acyl-protein thioesterase 2 (25 Activities)

Discover Target: LYPLA2

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 9.09, Max Conc. mM: 20
• Peso molecular: 454.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 454.102 Da
• Monoisotopic Mass: 454.102 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 754.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 890819-86-0, the molecular formula is C??H??N?O?S?, and the molecular weight is 454.56 g/mol. InChIKey YVIJPELUPZUEJX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.