rezafungin acetate (CHEBI:230470)

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CHEBI:230470 - rezafungin acetate

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ChEBI ID	CHEBI:230470
ChEBI Name	rezafungin acetate
Stars
Definition	An acetate salt obtained by combining rezafungin with one molar equivalent of acetic acid. It is an echinocandin antifungal indicated in patients 18 years of age or older who have limited or no alternative options for the treatment of candidemia and invasive candidiasis.
Last Modified	16 April 2024
Submitter	Adnan
Downloads	Molfile

Formula	C2H3O2.C63H85N8O17
Net Charge	0
Average Mass	1285.456
Monoisotopic Mass	1284.61657
SMILES	CC(=O)[O-].[H][C@@]12C[C@@H](O)CN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)c1ccc(-c3ccc(-c4ccc(OCCCCC)cc4)cc3)cc1)C[C@@H](O)[C@@H](OCC[N+](C)(C)C)NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c1ccc(O)cc1)NC2=O
InChI	InChI=1S/C63H84N8O17.C2H4O2/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81;1-2(3)4/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84);1H3,(H,3,4)/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+;/m0./s1
InChIKey	MXMWJAPNUIKPGF-YOFVRWEXSA-N

Roles Classification

Chemical Roles:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	EC 2.4.1.34 (1,3-beta-glucan synthase) inhibitor A EC 2.4.1.* (hexosyltransferase) inhibitor that inhibits the action of 1,3-β-glucan synthase (EC 2.4.1.34). antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce. antifungal drug Any antifungal agent used to prevent or treat fungal infections in humans or animals. antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce. antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
Application:	antifungal drug Any antifungal agent used to prevent or treat fungal infections in humans or animals.

ChEBI Ontology

Outgoing Relation(s)
	rezafungin acetate (CHEBI:230470) has part rezafungin (CHEBI:229680)
	rezafungin acetate (CHEBI:230470) is a acetate salt (CHEBI:59230)
	rezafungin acetate (CHEBI:230470) is a antibiotic antifungal drug (CHEBI:87113)
	rezafungin acetate (CHEBI:230470) is a echinocandin (CHEBI:57248)
	rezafungin acetate (CHEBI:230470) is a quaternary ammonium salt (CHEBI:35273)

IUPAC Name
2-{[(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxo-9-({[4''-(pentyloxy)[1,1':4',1''-terphenyl]-4-yl]carbonyl}amino)tetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-12-yl]oxy}-N,N,N-trimethylethanaminium acetate

INNs	Source
acetato de rezafungina	WHO MedNet
rezafungini acetas	WHO MedNet
rezafungin acetate	WHO MedNet
acétate de rézafungine	WHO MedNet

Synonym	Source
biafungin acetate	ChEBI

Brand Name	Source
Rezzayo	KEGG DRUG

Manual Xrefs	Databases
D11198	KEGG DRUG

Registry Numbers	Sources
CAS:1631754-41-0	KEGG DRUG

Citations