Solithromycin - Moligand™, ≥98% , CAS No.760981-83-7

CAS: 760981-83-7 Cat. No.: S413258 분자식: C₄₃H₆₅FN₆O₁₀ 분자량: 845.01 PubChem CID: 25242512

GRADE & PURITY Moligand™, ≥98%

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 -20°C

Shipped In

Ice chest + Ice pads

개요

Information

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

Application：

Solithromycin is a highly potent next-generation macrolide, the first fluoroketolide, which has potent activity against most macrolide-resistant strains. In vitro and in vivo studies have shown potent activity against S. pneumoniae as well as an extended spectrum of activity against CA-MRSA, enterococci, Mycobacterium avium and in animal models of malaria. It is also active against atypical bacteria, such as Legionella, Chlamydophila, Chlamydia, Mycoplasmaand Ureaplasma and against gonococci and other organisms that cause genitourinary tract infections.

Specifications

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

순수함

≥98%

제품 특성

• ALogP: 4.802
• HBD 수: 2
• 회전 가능한 결합: 11

이름과 식별자

• Pubchem Sid: 504770037
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770037
• 정식 스마일: 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
• 이성체 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
• 분자량: 845.01

Taxonomic Classification

Taxonomy Tree

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

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

관련 대상(비인간)

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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Pseudomonas aeruginosa (123386 Activities)

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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

작용 메커니즘

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 118.34179477166
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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

참고 문헌

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]