Details of the Drug

General Information of Drug (ID: DM8QM5U)

Drug Name
Anidulafungin
Synonyms Ecalta; Eraxis; Anidulafungin [USAN:INN]; Ecalta (TN); Eraxis (TN); LY-303366; V-Echinocandin; VER-002
Indication
Disease Entry ICD 11 Status REF
Aspergillosis 1F20 Approved [1]
Candidiasis 1F23 Approved [2]
Convulsion 8A68.Z Approved [3]
Mycosis fungoides 2B01 Approved [1]
Neuroaspergillosis N.A. Approved [1]
Candidemia 1F23.3Y Investigative [1]
Coronavirus Disease 2019 (COVID-19) 1D6Y Investigative [4]
Esophageal candidiasis N.A. Investigative [1]
⏷ Show the Full List of Indication(s)
Therapeutic Class
Antifungal Agents
Affected Organisms
Aspergillis, Candida and other fungiCandida albicans and other yeastsCoolia tropicalisCandida parapsilosis
ATC Code
J02AX06: Anidulafungin
J02AX: Other antimycotics for systemic use
J02A: ANTIMYCOTICS FOR SYSTEMIC USE
J02: ANTIMYCOTICS FOR SYSTEMIC USE
J: ANTIINFECTIVES FOR SYSTEMIC USE
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1140.2
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 17
ADMET Property
Clearance
The clearance of drug is 1 L/h []
Half-life
The concentration or amount of drug in body reduced by one-half in 40 - 50 hours [5]
Metabolism
The drug is metabolized via the hepatic []
Vd
The volume of distribution (Vd) of drug is 30-50 L []
Chemical Identifiers
Formula
C58H73N7O17
IUPAC Name
N-[(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
Canonical 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
Cross-matching ID
PubChem CID
166548
ChEBI ID
CHEMBL264241
CAS Number
166663-25-8
UNII
9HLM53094I
DrugBank ID
DB00362
TTD ID
D0F9BY
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fungal 1,3-beta-glucan synthase (Fung GSC2) TT0SFXH FKS2_YEAST Modulator [6]
COVID-19 RNA-directed RNA polymerase (RdRp) TTV1095 R1AB_SARS2 (4393-5324) Inhibitor [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Anidulafungin FDA Label
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
3 Echinocandins: pharmacokinetic and therapeutic issues. Curr Med Res Opin. 2009 Jul;25(7):1741-50.
4 Suramin, Penciclovir and Anidulafungin bind nsp12, which governs the RNA-dependent-RNA polymerase activity of SARS-CoV-2, with higher interaction energy than Remdesivir, indicating potential in the treatment of Covid-19 infection. April.21.2020. Doi: 10.31219/osf.io/urxwh
5 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
6 2006 drug approvals: finding the niche. Nat Rev Drug Discov. 2007 Feb;6(2):99-101.