Micafungin sodium - ≥98% , 1,3-beta-glucan synthase inhibitor, CAS No.208538-73-2, 1,3-beta-glucan synthase inhibitor

CAS: 208538-73-2 Cat. No.: M329448 분자식: C₅₆H₇₀N₉NaO₂₃S 분자량: 1292.26 EC 번호: 810-840-7

GRADE & PURITY ≥98%

Synonyms

Micafungin Na | Funguard (TN) | KOOAFHGJVIVFMZ-WZPXRXMFSA-M | MICAFUNGIN SODIUM (MART.) | Sodium 5-((1S,2S)-2-((3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-((R)-2-carbamoyl-1-hydroxyethyl)-11,20,21,25-tetrahydroxy-15-((R)-1-hydroxyethyl)-26-methyl-2,5,8,1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Micafungin sodium is the salt of the semi-synthetic cyclic lipopeptide, micafungin, a member of the echinocandin class that was reported in 1999 from Fujisawa in Japan. The sodium salt takes advantage of the aryl sulphate moiety providing improved water solubility and is the preferred salt for pharmaceutical applications. Like all echinocandins, micafungin inhibits the synthesis of β-(1,3)-D-glucan, an essential component of the cell wall of susceptible fungi.

Specifications

동의어

Micafungin Na | Funguard (TN) | KOOAFHGJVIVFMZ-WZPXRXMFSA-M | MICAFUNGIN SODIUM (MART.) | Sodium 5-((1S,2S)-2-((3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-((R)-2-carbamoyl-1-hydroxyethyl)-11,20,21,25-tetrahydroxy-15-((R)-1-hydroxyethyl)-26-methyl-2,5,8,1

사양 및 순도

≥98%

출처

Semi-synthetic

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

1,3-beta-glucan synthase inhibitor

순수함

≥98%

이름과 식별자

• Pubchem Sid: 504769520
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769520
• 정식 스마일: CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)[O-])O)O)C(CC(=O)N)O)C)O)O)O.[Na+]
• IUPAC Name: sodium;[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate
• InChIKey: KOOAFHGJVIVFMZ-WZPXRXMFSA-M
• INCHI: 1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1
• 이성체 SMILES: CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)[O-])O)O)[C@@H](CC(=O)N)O)C)O)O)O.[Na+]
• RTECS: TP7846500
• 분자량: 1292.26
• Reaxy-Rn: 25081842
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25081842&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Macrolactams N-acyl-alpha amino acids and derivatives Phenylsulfates Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Fatty amides Sulfuric acid monoesters Pyrrolidines Tertiary carboxylic acid amides Heteroaromatic compounds Isoxazoles Secondary alcohols Primary carboxylic acid amides Secondary carboxylic acid amides Lactams Oxacyclic compounds Polyols Azacyclic compounds Alkanolamines Organic sodium salts Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Macrolactam - N-acyl-alpha amino acid or derivatives - Phenylsulfate - Alpha-amino acid or derivatives - Arylsulfate - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Fatty acyl - Fatty amide - Sulfate-ester - Benzenoid - Sulfuric acid ester - Sulfuric acid monoester - Monocyclic benzene moiety - Organic sulfuric acid or derivatives - Azole - Heteroaromatic compound - Isoxazole - Pyrrolidine - Tertiary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Lactam - Alkanolamine - Oxacycle - Azacycle - Organic alkali metal salt - Ether - Organoheterocyclic compound - Polyol - Organic sodium salt - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic salt - Aromatic alcohol - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: 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: organic sodium salt - antibiotic antifungal drug

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

화학 및 물리적 특성

• 용해성: Soluble in ethanol, methanol, DMSO, DMF, and water.
• 녹는점(°C): >211° C (dec.)
• 분자량: 1292.300 g/mol
• Hydrogen Bond Donor Count: 15
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 18
• Exact Mass: 1291.42 Da
• Monoisotopic Mass: 1291.42 Da
• Topological Polar Surface Area: 521.000 Ų
• Heavy Atom Count: 90
• Formal Charge: 0
• Complexity: 2580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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: 2

XLogP3

참고 문헌

1. Xiao Han, Yanmei Zhang, Xiaoshan Zheng, Xixian Wang, Rongze Chen, Min Liu, Qiwen Yang, Guanghua Huang, Yu Vincent Fu, Bo Ma, Jiadong Huang, Jian Xu.  (2026)  Antifungal Susceptibility Test via Single-Cell Morphology, Development, and Metabolism.  ANALYTICAL CHEMISTRY,      [PMID:41896031] [10.1021/acs.analchem.5c06899]