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DXR-IN-2

CAT: 0804-HY-158818Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-158818Size:1 Each
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Description
DXR-IN-2 is a 1-deoxy-D-xylulose-5-phosphate reductoisomerase (DXR) inhibitor and an antimalarial agent (IC50: 0.1062 μM for Plasmodium falciparum DXR and 0.369 μM for Plasmodium falciparum) . DXR-IN-2 inhibits Plasmodium falciparum growth by suppressing the methyl erythritol phosphate (MEP) pathway via DXR[1].
CAS Number
2260608-07-7
UNSPSC
12352005
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/dxr-in-2.html
Smiles
O=C(C1=CC=CC=C1)N(C/C=C/P(O)(O)=O)O
Molecular Formula
C10H12NO5P
Molecular Weight
257.18
References & Citations
[1]Wang X, et al. MEPicides: α, β-unsaturated Fosmidomycin N-Acyl Analogs as Efficient Inhibitors of Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate reductoisomerase. ACS Infect Dis. 2023, 9 (7) :1387-1395.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

DXR Inhibitor 11a (free acid)
CAS Number2260608-07-7
PubChem CID146000249
IUPAC Name[(E)-3-[benzoyl(hydroxy)amino]prop-1-enyl]phosphonic acid
Molecular FormulaC10H12NO5P
Molecular Weight257.18
XLogP-0.8
Topological Polar Surface Area98.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count17
Formal Charge0
Complexity332
SMILES
C1=CC=C(C=C1)C(=O)N(C/C=C/P(=O)(O)O)O
InChI
InChI=1S/C10H12NO5P/c12-10(9-5-2-1-3-6-9)11(13)7-4-8-17(14,15)16/h1-6,8,13H,7H2,(H2,14,15,16)/b8-4+
InChIKey
WRBGAVGCJQZOGA-XBXARRHUSA-N
Chemical Structure
2D Structure
2D structure of DXR Inhibitor 11a (free acid)
CAS: 2260608-07-7
CID: 146000249
Formula: C10H12NO5P
MW: 257.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight257.18
XLogP3-0.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass257.04530948
Monoisotopic Mass257.04530948
Topological Polar Surface Area98.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity332
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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