Oritavancin diphosphate - Moligand™, ≥80%, Calculated as anhydrous , CAS No.192564-14-0

CAS: 192564-14-0 Cat. No.: O612552 Formula: C₈₆H₁₀₃Cl₃N₁₀O₃₄P₂ Peso molecolare: 1989.09 Numero EC: 110-496-1

GRADE & PURITY Moligand™, ≥80%, Calculated as anhydrous

Synonyms

CHEBI:82699 | Chlorobiphenyl-chloroeremomycin | Q7102878 | LY 333328 | UNII-PUG62FRZ2E | (4'R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(sup 3)' -(p-(p-chlorophenyl)benzyl)vancomycin | NCGC00485478-01 | NCGC00485478-02 | ORI

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Panoramica

Oritavancin diphosphate (LY333328 diphosphate) is a novel semisynthetic glycopeptide antibiotic developed for treating serious Gram-positive bacterial infections.

Specifications

Sinonimi

CHEBI:82699 | Chlorobiphenyl-chloroeremomycin | Q7102878 | LY 333328 | UNII-PUG62FRZ2E | (4'R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N(sup 3)' -(p-(p-chlorophenyl)benzyl)vancomycin | NCGC00485478-01 | NCGC00485478-02 | ORI

Specifiche e purezza

Moligand™, ≥80%, Calculated as anhydrous

Meccanismi biochimici e fisiologici

Oritavancin diphosphate (LY333328 diphosphate), a semisynthetic derivative of Vancomycin (HY-B0671), is an orally active glycopeptide antibiotic with bactericidal activity against gram-positive organisms. Oritavancin diphosphate shows antibacterial effect

Condizioni di conservazione di stoccaggio

Store at -20°C,Argon charged

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Purezza

≥80%

Nomi e identificatori

• Pubchem Sid: 528771318
• Sorrisi canonici: CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)OC9C(C(C(C(O9)CO)O)O)OC1CC(C(C(O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C(C=C1)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O.OP(=O)(O)O.OP(=O)(O)O
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid;phosphoric acid
• InChIKey: PWTROOMOPLCZHB-BHYQHFGMSA-N
• INCHI: 1S/C86H97Cl3N10O26.2H3O4P/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114;2*1-5(2,3)4/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117);2*(H3,1,2,3,4)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-;;/m0../s1
• Isomeri SMILES: C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O.OP(=O)(O)O.OP(=O)(O)O
• Peso molecolare: 1989.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Aminoglycosides Phenolic glycosides Leucine and derivatives N-acyl-alpha amino acids and derivatives Chlorinated biphenyls Alpha amino acid amides Disaccharides Diarylethers O-glycosyl compounds Phenylmethylamines Benzylamines Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aralkylamines 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides Oxanes N-acyl amines Organic phosphoric acids and derivatives 1,2-aminoalcohols Secondary carboxylic acid amides Secondary alcohols Primary carboxylic acid amides Amino acids Lactams Carboxylic acids Azacyclic compounds Oxacyclic compounds Polyols Monocarboxylic acids and derivatives Dialkylamines Acetals Organochlorides Carbonyl compounds Organopnictogen compounds Primary alcohols Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Aminoglycoside core - Phenolic glycoside - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Chlorinated biphenyl - Biphenyl - Alpha-amino acid amide - O-glycosyl compound - Diaryl ether - Disaccharide - Glycosyl compound - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Benzylamine - Phenylmethylamine - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Chlorobenzene - Aralkylamine - Amino saccharide - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - N-acyl-amine - Organic phosphoric acid derivative - Oxane - Carboxamide group - Amino acid - 1,2-aminoalcohol - Secondary carboxylic acid amide - Lactam - Amino acid or derivatives - Secondary alcohol - Primary carboxylic acid amide - Oxacycle - Ether - Azacycle - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Polyol - Organoheterocyclic compound - Acetal - Primary alcohol - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Primary aliphatic amine - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Primary amine - Amine - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: phosphate salt

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

Obiettivi associati (umani)

ALB Tchem Serum albumin (2651 Activities)

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Homo sapiens (32628 Activities)

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Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

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Streptococcus (3973 Activities)

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Streptococcus pneumoniae (31063 Activities)

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Enterococcus (1748 Activities)

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Staphylococcus epidermidis (22802 Activities)

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Staphylococcus haemolyticus (1695 Activities)

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Streptococcus agalactiae (1777 Activities)

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Streptococcus pyogenes (16140 Activities)

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Enterococcus faecium (13803 Activities)

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Enterococcus faecalis (29875 Activities)

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Enterococcus sp. (726 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Bacillus anthracis (2936 Activities)

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Plasma (328 Activities)

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Serum (58 Activities)

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8238086 Cytochrome P450 (0 Activities)

Discover Target: 8238086

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO: 14 mg/mL (7.04 mM)
• Sensibilità: Moisture sensitive
• Peso molecolare: 1793.100 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 20
• Hydrogen Bond Acceptor Count: 29
• Rotatable Bond Count: 19
• Exact Mass: 1790.56 Da
• Monoisotopic Mass: 1790.56 Da
• Topological Polar Surface Area: 561.000 Ų
• Heavy Atom Count: 125
• Formal Charge: 0
• Complexity: 3700.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 22
• 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

Riferimenti

1. Yechang Guo, Shaofeng Wang, Peiyue Li, Pan Zhang, Wei Wang.  (2023)  Rapid Colloidal Gold Immunoassay for Pharmacokinetic Evaluation of Vancomycin in the Cerebrospinal Fluid and Plasma of Beagle Dogs.  SENSORS,  23  (21): (8978).  [PMID:37960677] [10.3390/s23218978]