ATOVAQUONE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC P01AX06
UNII Y883P1Z2LT
EPA CompTox DTXSID7022629

Structure

InChI Key KUCQYCKVKVOKAY-CTYIDZIISA-N
Smiles O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChI
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19ClO3
Molecular Weight 366.84
AlogP 5.51
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.37
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Mechanism of Action Action Reference
Cytochrome b inhibitor INHIBITOR PubMed DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 430-700 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 81.94-89.04
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Babesia
- 2.38 - - -
Cricetulus griseus
- - - - 81.94-89.04
Homo sapiens
- 280-410 - - -
Plasmodium berghei
0.5-2.8 0.16-19.7 - - 50-100
Plasmodium berghei ANKA
- 0.014-1 - - 96.3-99.8
Plasmodium berghei yoelii
- 22 - - -
Plasmodium falciparum
0.53-1.5 0.1-390 - - -
Plasmodium falciparum 3D7
0.35-3 0.3-2.3 - - -
Plasmodium falciparum 7G8
- 2.3-2.32 - - -
Plasmodium falciparum D10
2-16 - - - -
Plasmodium falciparum D6
0.1 - - - -
Plasmodium falciparum Dd2
0.1-0.19 2-2 - - -
Plasmodium falciparum HB3
- 0-2.4 - - -
Plasmodium falciparum K1
15 0.7-17.7 - - -
Plasmodium falciparum NF54
- 1-1.4 - - -
Plasmodium yoelii
- 9 - - -
Plasmodium yoelii yoelii
- 57 - - -
Rattus norvegicus
- 700 - - -
Rhodobacter capsulatus
- 10 - - -
Schistosoma mansoni
- 430-432 - - -
Toxoplasma gondii
- 9-290 - - -
Toxoplasma gondii RH
- - - - 100

Cross References

Resources Reference
ChEBI 575568
ChEMBL CHEMBL1450
DrugBank DB01117
DrugCentral 258
FDA SRS Y883P1Z2LT
Human Metabolome Database HMDB0015249
Guide to Pharmacology 9695
KEGG C06835
PDB AOQ
SureChEMBL SCHEMBL21694
ZINC ZINC000116473771
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