Carboxine - Moligand™,10mM in DMSO , CAS No.5234-68-4

CAS: 5234-68-4 Cat. No.: C424488 Fórmula: C₁₂H₁₃NO₂S Peso molecular: 235.3 Número CE: 226-031-1

GRAU & PUREZA Moligand™, 10mM in DMSO

Synonyms

Karboxyn|Vitavax 100|Vitavax 735D|1, 5,6-dihydro-2-methyl-|Carboxin [ISO]|CARBOXIN [MI]|1, 2,3-dihydro-5-carboxanilido-6-methyl-|Vitavax-300|2,4-oxathiin-5-carboxanilide|1, 5,6-dihydro-2-methyl-N-phenyl-|5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide|Cerevax|1,4-Oxathiin-3-carboxanilide, 5,6-dihydro-2-methyl-|Vitavax EC 200|2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin|SDCCGMLS-0037038.P002|Vitavax 34|Vitavax 30-C|2,4-oxathiin|Cerevax Extra|1,4-Oxathiin-3-carboxamide, 5,6-dihydro-2-methyl-N-phenyl-|5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin [German]|Enhance Plus|Vitaflo 250|CARBOXIN [HSDB]|Mist-O-Matic Murganic|2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin|2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide|Enhance|Pro-Gro|V 4X|Flo pro v seed protectant|RTV Vitavax|5-Carboxanilido-2,3-dihydro-6-methyl-1,4-oxathiin|Carboxine Form II|6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide|Kemikar|Cambridge id 5373048|Carboxine|DMOC|Vitavax-200|5,4-oxathiin-3-carboxanilide|DCMO|Carbathiin|Carbathiin;Vitavax;Kisvax;Carboxin|DMOC (VAN)|Germate Plus|Vitaflow|Carbathiine|Carboxine [ISO-French]|Kisvax|Vitavax 75W|5,6-Dihydro-2-methyl-3-carboxanilido-1,4-oxathiin|Carboxin [ANSI:BSI:ISO]|Dual Murganic RPB|Vitavax|1,4-Oxathiin, 2,3-dihydro-5-carboxanilido-6-methyl-|5,6-Dihydro-2-methyl-N-phenyl-1,4-oxathiin-3-carboxamide|CARBOXIN|Fenoxan|Vitavax-Thiram-Lindane

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificações

Sinónimos

Karboxyn | Vitavax 100 | Vitavax 735D | 1, 5,6-dihydro-2-methyl- | Carboxin [ISO] | CARBOXIN [MI] | 1, 2,3-dihydro-5-carboxanilido-6-methyl- | Vitavax-300 | 2,4-oxathiin-5-carboxanilide | 1, 5,6-dihydro-2-methyl-N-phenyl- | 5,6-Dihydro-2-methyl-1,4-oxathiin-3-carboxanilide | Cerevax | 1,4-Oxathiin-3-carboxanilide, 5,6-dihydro-2-methyl- | Show more

Especificações e pureza

Moligand™,10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Grau

Moligand™

Tipo de ação

INHIBITOR

Nomes e identificadores

Pubchem Sid

528775523

Sorrisos canónicos

CC1=C(SCCO1)C(=O)NC2=CC=CC=C2

IUPAC Name

6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

InChIKey

GYSSRZJIHXQEHQ-UHFFFAOYSA-N

INCHI

1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

SMILES isoméricas

CC1=C(SCCO1)C(=O)NC2=CC=CC=C2

Peso molecular

235.3

Reaxy-Rn

983249

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=983249&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Oxathiins Vinylogous esters Thioenol ethers Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - N-arylamide - 1,4-oxathiin - Vinylogous ester - Carboxamide group - Secondary carboxylic acid amide - Thioenolether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• External Descriptors: an amide

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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

microRNA 21 (64692 Activities)

Explore this target

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

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

Alvos associados (não humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Oculimacula yallundae (312 Activities)

Explore this target

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Fusarium oxysporum (3998 Activities)

Explore this target

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

Trypanosoma cruzi (99888 Activities)

Explore this target

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

Puccinia recondita (281 Activities)

Explore this target

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

L6 (7924 Activities)

Explore this target

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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

Fusarium graminearum (1554 Activities)

Explore this target

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

Cytospora (178 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

• Ponto de inflamação (°C): 100°C
• Ponto de fusão (°C): 93-95°C
• Peso molecular: 235.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 235.067 Da
• Monoisotopic Mass: 235.067 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 295.000
• 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