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DXR-IN-3

CAT: 0804-HY-162899Size: 1 EachDry Ice: NoHazardous: No
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Description
DXR-IN-3 is a DXR inhibitor that specifically targets Toxoplasma gondii. DXR-IN-3 shows in vitro activity against the TgDXR enzyme, with an IC50 value of 0.62 μM and a Ki value of 0.19 μM. DXR-IN-3 can inhibit the proliferation of Toxoplasma, with an IC50 value of 5.46 μM[1].
CAS Number
1465907-72-5
UNSPSC
12352101
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/dxr-in-3.html
Smiles
O=C(N(C)O)CSC(P(O)(O)=O)C1=CC(Cl)=C(Cl)C=C1
Molecular Formula
C10H12Cl2NO5PS
Molecular Weight
360.15
References & Citations
[1]Mazzone F, et al. 1-Deoxy-d-xylulose 5-phosphate reductoisomerase as target for anti Toxoplasma gondii agents: crystal structure, biochemical characterization and biological evaluation of inhibitors. Biochem J. 2024 Aug 21;481 (16) :1075-1096.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

[(3,4-Dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxo-ethyl]sulfanyl-methyl]phosphonic acid
CAS Number1465907-72-5
PubChem CID72711294
IUPAC Name[(3,4-dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfanylmethyl]phosphonic acid
Molecular FormulaC10H12Cl2NO5PS
Molecular Weight360.15
XLogP1
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count20
Formal Charge0
Complexity396
SMILES
CN(C(=O)CSC(C1=CC(=C(C=C1)Cl)Cl)P(=O)(O)O)O
InChI
InChI=1S/C10H12Cl2NO5PS/c1-13(15)9(14)5-20-10(19(16,17)18)6-2-3-7(11)8(12)4-6/h2-4,10,15H,5H2,1H3,(H2,16,17,18)
InChIKey
FCHGYCPRLYDAIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [(3,4-Dichlorophenyl)-[2-[hydroxy(methyl)amino]-2-oxo-ethyl]sulfanyl-methyl]phosphonic acid
CAS: 1465907-72-5
CID: 72711294
Formula: C10H12Cl2NO5PS
MW: 360.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.15
XLogP31
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass358.9550860
Monoisotopic Mass358.9550860
Topological Polar Surface Area123 Ų
Heavy Atom Count20
Formal Charge0
Complexity396
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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