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Ac-Atovaquone

CAT: 0804-HY-168656Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-168656Size:1 Each
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Description
Ac-Atovaquone is a potent cytochrome bc1 inhibitor and also is an ester-linked acetyl derivative of Atovaquone. Ac-Atovaquone has the potential for the research of malaria[1][1][2].
CAS Number
129700-44-3
UNSPSC
12352101
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ac-atovaquone.html
Smiles
O=C1C([C@H]2CC[C@H](C3=CC=C(Cl)C=C3)CC2)=C(OC(C)=O)C(C4=CC=CC=C41)=O
Molecular Formula
C24H21ClO4
Molecular Weight
408.87
References & Citations
[1]Siqueira-Neto JL, et al. Antimalarial drug discovery: progress and approaches. Nat Rev Drug Discov. 2023 Oct;22 (10) :807-826. doi: 10.1038/s41573-023-00772-9. Epub 2023 Aug 31. Erratum in: Nat Rev Drug Discov. 2024 Nov;23 (11) :880.|[2]El Gaaloul M, et al. Chemoprevention of malaria with long-acting oral and injectable drugs: an updated target product profile. Malar J. 2024 Oct 18;23 (1) :315.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 1

Chemical Information

Atovaquone, acetate
CAS Number129700-44-3
PubChem CID19373432
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate
Molecular FormulaC24H21ClO4
Molecular Weight408.9
XLogP5.8
Topological Polar Surface Area60.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity696
SMILES
CC(=O)OC1=C(C(=O)C2=CC=CC=C2C1=O)C3CCC(CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H21ClO4/c1-14(26)29-24-21(22(27)19-4-2-3-5-20(19)23(24)28)17-8-6-15(7-9-17)16-10-12-18(25)13-11-16/h2-5,10-13,15,17H,6-9H2,1H3
InChIKey
SQMKZWUACDCBHB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Atovaquone, acetate
CAS: 129700-44-3
CID: 19373432
Formula: C24H21ClO4
MW: 408.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.9
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass408.1128368
Monoisotopic Mass408.1128368
Topological Polar Surface Area60.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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