Details of the Drug

General Information of Drug (ID: DMKPZ0Q)

Drug Name

Mitoquinone

Synonyms

mitoquinone; Mitoquinone cation; 444890-41-9; UNII-47BYS17IY0; 47BYS17IY0; MitoQ; 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium; Mito-Q; Mitoquinone ion; MitoQ; MitoQ10; CHEMBL1229093; SCHEMBL12135674; EX-A926; BCP19134; HY-100116; CS-0018095; A17092; Q27259044; (10-(2,5-Dihydroxy-3,4-dimethoxy-6-methylphenyl)decyl)triphenyl phosphonium

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

583.7

Logarithm of the Partition Coefficient (xlogp)

9.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C37H44O4P+
IUPAC Name: 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium
Canonical SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1
InChIKey: OIIMUKXVVLRCAF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11388332
CAS Number: 444890-41-9
UNII: 47BYS17IY0
DrugBank ID: DB05063
TTD ID: D1FR3T

Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Reactive oxygen species (ROS)	TTULV0X	NOUNIPROTAC	Inhibitor	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Superoxide dismutase , mitochondrial (SOD2)	OTIWXGZ9	SODM_HUMAN	Protein Interaction/Cellular Processes	[3]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT00433108) Trial of MitoQ for Raised Liver Enzymes Due to Hepatitis C. U.S. National Institutes of Health.
2	Mitoquinone (MitoQ) Inhibits Platelet Activation Steps by Reducing ROS Levels. Int J Mol Sci. 2020 Aug 27;21(17):6192.
3	Mitochondrial redox state regulates transcription of the nuclear-encoded mitochondrial protein manganese superoxide dismutase: a proposed adaptive response to mitochondrial redox imbalance. Free Radic Biol Med. 2005 Mar 1;38(5):644-54. doi: 10.1016/j.freeradbiomed.2004.10.030.