Details of the Drug

General Information of Drug (ID: DMYGHX5)

Drug Name

Moxidectin

Synonyms

Moxidectin; ProHeart 6; UNII-NGU5H31YO9; Cydectin; NGU5H31YO9; Moxidectine [INN-French]; Moxidectinum [INN-Latin]; Moxidectina [INN-Spanish]; C37H53NO8; Moxidectina; Moxidectine; Moxidectinum; Moxidectin [USAN:INN:BAN]

Indication

Disease Entry	ICD 11	Status	REF
Onchocerciasis	1F6A	Approved	[1]
River blindness	1F6A.0	Approved	[2]
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Affected Organisms

Microbes (bacteria, parasites)

ATC Code

P02CX03: Moxidectin

P02CX: Other antinematodals

P02C: ANTINEMATODAL AGENTS

P02: ANTHELMINTICS

P: ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

639.8

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Bioavailability: The bioavailability of drug is 75% [3]
Clearance: The clearance of drug is 3.5 L/h [4]
Elimination: 2% of the dose is eliminated unchanged in the feces within 72 hours []
Half-life: The concentration or amount of drug in body reduced by one-half in 20.2 days [5]
Metabolism: The drug is metabolized via the cytochrome P450 enzym CYP3A and CYP2B [5]
Vd: The volume of distribution (Vd) of drug is 1.2 L/kg [5]

Chemical Identifiers

Formula: C37H53NO8
IUPAC Name: (1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
Canonical SMILES: C[C@@H]\\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C
InChI: InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1
InChIKey: YZBLFMPOMVTDJY-LSGXYNIPSA-N

Cross-matching ID

PubChem CID: 9832912
CAS Number: 113507-06-5
UNII: NGU5H31YO9
DrugBank ID: DB11431
TTD ID: D05AWP

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Modulator	[2]
Onchocerca Glutamate-gated chloride channel (Onchoc GluCl)	TTSNVHO	Q25634_ONCVO	Modulator	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_HUMAN	Gene/Protein Processing	[6]
Broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2)	OTW8V2V1	ABCG2_HUMAN	Regulation of Drug Effects	[7]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	FDA Approved Drug Products from FDA Official Website. 2018. Application Number: (ANDA) 210867.
2	2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
3	Clinical pharmacokinetics of amfetamine and related substances: monitoring in conventional and non-conventional matrices. Clin Pharmacokinet. 2004;43(3):157-85. doi: 10.2165/00003088-200443030-00002.
4	Korth-Bradley JM, Parks V, Chalon S, Gourley I, Matschke K, Gossart S, Bryson P, Fleckenstein L: Excretion of moxidectin into breast milk and pharmacokinetics in healthy lactating women. Antimicrob Agents Chemother. 2011 Nov;55(11):5200-4. doi: 10.1128/AAC.00311-11. Epub 2011 Sep 6.
5	Moxidectin and the avermectins: Consanguinity but not identity. Int J Parasitol Drugs Drug Resist. 2012 Apr 14;2:134-53. doi: 10.1016/j.ijpddr.2012.04.001. eCollection 2012 Dec.
6	Reversal effects of two new milbemycin compounds on multidrug resistance in MCF-7/adr cells in vitro. Eur J Pharmacol. 2011 Jun 1;659(2-3):108-13. doi: 10.1016/j.ejphar.2011.03.023. Epub 2011 Mar 31.
7	In vitro and in vivo interaction of moxidectin with BCRP/ABCG2. Chem Biol Interact. 2009 Jun 15;180(1):106-12. doi: 10.1016/j.cbi.2009.02.009. Epub 2009 Feb 23.