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Anidulafungin

CAT: 0013-GTR19164434-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19164434-02Size:500 mg
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Description
Anidulafungin (LY303366), an echinocandin derivative, inhibits glucan synthase activity, used as an antifungal drug. (In Vitro) :Anidulafungin (LY-303366) has MICs of ≤0.32 μg/mL for all Candida albicans (n=99), Candida glabrata (n=18), and Candida tropicalis (n=10) isolates tested. Anidulafungin is also active against Aspergillus species (minimum effective concentration at which 90% of the isolates are inhibited, 0.02 μg/mL) (n=20), is less active against Candida parapsilosis (MIC at which 90% of the isolates are inhibited [MIC90], 5.12 μg/mL) (n=10), and is inactive against C. neoformans (MIC90 >10.24 μg/mL) (n=15) and B. dermatitidis (MIC90, 16 μg/mL) (n=29) .The MICs of Fluconazole for three strains of C. tropicalis, seven strains of C. glabrata, and two strains of Candida krusei are ≥16 μg/mL. The MICs of Anidulafungin for 11 of these 12 strains range from 0.08 to 0.32 mg/mL. The twelfth strain is a C. krusei strain (Fluconazole MIC, 32 μg/mL) for which the Anidulafungin MIC is 1.28 mg/mL. The MIC at which 90% of the isolates are inhibited (MIC90) for these 12 strains is 0.32 μg/mL. The Anidulafungin MIC90 for the remaining 18 C. glabrata isolates and C. tropicalis isolates for which the Fluconazole MICs are ≥ 8 μg/mL is also 0.32 mg/mL. Anidulafungin appeares equally active against Candida species for which the fluconazole MICs are ≥16 mg/mL and against those for which the fluconazole MICs are ≥ 8 μg/mL. Anidulafungin has significantly less activity against C. neoformans and B. dermatitidis than against C. albicans, C. glabrata, and C. tropicalis. Ketoconazole and amphotericin B are the most active antifungal agents tested for both C. neoformans and B. dermatitidis. Anidulafungin demonstrated potent in vitro activity against Aspergillus species with a MEC90 of 0.02 μg/mL. MICs of Anidulafungin for the control strain yeast isolates are 0.02 μg/mL for C. albicans ATCC 90028, 0.16 mg/mL for C. glabrata ATCC 90030, and >10.24 μg/mL for C. neoformans ATCC 90112. Strains selected with CD101 that have a 2-fold or greater CD101 MIC increase also have at least a 2-fold MIC increase for Anidulafungin (ANF) and/or Caspofungin (CSF) .
CAS Number
166663-25-8
Product Name Alternative
LY303366
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO:100 mg/mL warmed (87.7 mM) ; Ethanol:<1 mg/mL warmed (<1 mM) ; Water:<1 mg/mL (<1 mM)
Smiles
CCCCCOC1=CC=C (C2=CC=C (C3=CC=C (C (N[C@@H]4C[C@@H] (O) [C@@H] (O) NC ([C@@H]5[C@@H] (O) [C@@H] (C) CN5C ([C@H] ([C@@H] (O) C) NC ([C@H] ([C@@H] (O) [C@@H] (O) C6=CC=C (O) C=C6) NC ([C@@H]7C[C@@H] (O) CN7C ([C@H] ([C@@H] (O) C) NC4=O) =O) =O) =O) =O) =O) =O) C=C3) C=C2) C=C1
Molecular Formula
C58H73N7O17
Molecular Weight
1140.24
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
N- ((2R,6S,9R,11R,12R,14aS,15S,16S,20S,23S,25aS) -23- ((1R,2S) -1,2-dihydroxy-2- (4-hydroxyphenyl) ethyl) -2,11,12,15-tetrahydroxy-6,20-bis ((S) -1-hydroxyethyl) -16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl) -4''- (pentyloxy) -[1,1':4',1''-terphenyl]-4-carboxamide.

Chemical Information

Anidulafungin

Anidulafungin is a semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is a heterodetic cyclic peptide, an azamacrocycle, an echinocandin, a semisynthetic derivative and an antibiotic antifungal drug.

CAS Number166663-25-8
PubChem CID166548
IUPAC NameN-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Molecular FormulaC58H73N7O17
Molecular Weight1140.2
XLogP2.3
Topological Polar Surface Area377
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Heavy Atom Count82
Formal Charge0
Complexity2150
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)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)O)O)[C@@H](C)O)C)O)O)O
InChI
InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
InChIKey
JHVAMHSQVVQIOT-MFAJLEFUSA-N
Chemical Structure
2D Structure
2D structure of Anidulafungin
CAS: 166663-25-8
CID: 166548
Formula: C58H73N7O17
MW: 1140.2
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1140.2
XLogP32.3
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Exact Mass1139.50629389
Monoisotopic Mass1139.50629389
Topological Polar Surface Area377 Ų
Heavy Atom Count82
Formal Charge0
Complexity2150
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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