Solithromycin - Moligand™, 10mM in DMSO , CAS No.760981-83-7

CAS: 760981-83-7 Cat. No.: S425866 Fórmula: C₄₃H₆₅FN₆O₁₀ Peso molecular: 845.01 PubChem CID: 25242512

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

CEM 101 | AKOS032947334 | (1R,2R,4R,6R,7R,8R,10S,13R,14S)-17-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-10-fluoro-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxa-17-azabicyclo[12.3.0

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Solithromycin (CEM-101, OP-1068), belonging to the well-known class of macrolide antibiotics that also includes azithromycin, is a potentbacterial protein synthesisinhibitor.

Specifications

Sinónimos

CEM 101 | AKOS032947334 | (1R,2R,4R,6R,7R,8R,10S,13R,14S)-17-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-10-fluoro-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxa-17-azabicyclo[12.3.0

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Solithromycin (CEM-101) is a novel fluoroketolide with improved antimicrobial effectiveness. This compound binds to the large 50S subunit of the ribosome and inhibits protein biosynthesis. Like other ketolides, it should impair bacterial ribosomal subunit

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Propiedades del producto

• ALogP: 4.802
• Recuento HBD: 2
• Enlace rotable: 11

Nombres e identificadores

• Sonrisas canónicas: CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)(C)F)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=N4)C5=CC(=CC=C5)N)C
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• InChIKey: IXXFZUPTQVDPPK-ZAWHAJPISA-N
• INCHI: 1S/C43H65FN6O10/c1-12-32-43(8)35(50(40(55)60-43)19-14-13-18-49-23-30(46-47-49)28-16-15-17-29(45)21-28)26(4)33(51)24(2)22-41(6,56-11)37(27(5)36(53)42(7,44)39(54)58-32)59-38-34(52)31(48(9)10)20-25(3)57-38/h15-17,21,23-27,31-32,34-35,37-38,52H,12-14,18-20,22,45H2,1-11H3/t24-,25-,26+,27+,31+,32-,34-,35-,37-,38+,41-,42+,43-/m1/s1
• Isómeros SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=N4)C5=CC(=CC=C5)N)C
• PubChem CID: 25242512
• Peso molecular: 845.01

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Aminoglycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: Aminoglycosides
• Alternative Parents: Phenyl-1,2,3-triazoles Aniline and substituted anilines Oxazolidinones Oxanes Alpha-haloketones Carbamate esters Heteroaromatic compounds 1,2-aminoalcohols Trialkylamines Secondary alcohols Carboxylic acid esters Cyclic ketones Lactones Organic carbonic acids and derivatives Oxacyclic compounds Dialkyl ethers Acetals Azacyclic compounds Monocarboxylic acids and derivatives Alkyl fluorides Hydrocarbon derivatives Primary amines Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoglycoside core - Phenyltriazole - Phenyl-1,2,3-triazole - Aniline or substituted anilines - Monocyclic benzene moiety - Oxane - Oxazolidinone - Benzenoid - Heteroaromatic compound - Alpha-haloketone - Azole - Oxazolidine - Triazole - 1,2,3-triazole - Carbamic acid ester - Amino acid or derivatives - 1,2-aminoalcohol - Carboxylic acid ester - Ketone - Lactone - Carbonic acid derivative - Cyclic ketone - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Alkyl halide - Amine - Carbonyl group - Organic oxide - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Alcohol - Primary amine - Organofluoride - Alkyl fluoride - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
• 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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Streptococcus pneumoniae (31063 Activities)

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

Pseudomonas aeruginosa (123386 Activities)

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

Enterobacter cloacae (7976 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Enterococcus faecium (13803 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

rpsB Bacterial 70S ribosome (328 Activities)

Discover Target: rpsB

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 118.34179477166
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 845.000 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 11
• Exact Mass: 844.475 Da
• Monoisotopic Mass: 844.475 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1530.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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

Referencias

1. Guiqiu Li, Ying Wei, Yan Guo, Hui Gong, Jie Lian, Guangjian Xu, Bing Bai, Zhijian Yu, Qiwen Deng.  (2022)  Omadacycline Efficacy against Streptococcus Agalactiae Isolated in China: Correlation between Resistance and Virulence Gene and Biofilm Formation.  Computational Intelligence and Neuroscience,      [PMID:35510054] [10.1155/2022/7636983]

Preguntas frecuentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

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

The CAS Number is 760981-83-7, the molecular formula is C43H65FN6O10, and the molecular weight is 845.01 g/mol. InChIKey IXXFZUPTQVDPPK-ZAWHAJPISA-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.