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Anti-infective agent 9

CAT: 0931-T85685-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T85685-01Size:10 mg
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CAS Number
758689-17-7
Target
Parasite
Related Pathways
Microbiology/Virology
Bioactivity
Anti-infective agent 9 (compound 1) acts as a Plasmodium falciparum inhibitor, demonstrating an IC 50 of 600 nM. It effectively reduces pyruvate levels and disrupts the TCA cycle within Plasmodium. This compound also exhibits robust metabolic stability and minimal toxicity to human liver cells. Research indicates that the potential targets of Anti-infective agent 9 for inhibiting Plasmodium falciparum do not include 1-deoxy-D-xylulose-5-phosphate synthase (DXPS) [1].
Smiles
FC(F)(F)C1=CC=C(C=C1)NC2=NC(=CS2)C=3SC(=NC3C)N
Molecular Formula
C14H11F3N4S2
Molecular Weight
356.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anti-infective agent 9
CAS Number758689-17-7
PubChem CID4521516
IUPAC Name4-methyl-5-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine
Molecular FormulaC14H11F3N4S2
Molecular Weight356.4
XLogP4.5
Topological Polar Surface Area120
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity404
SMILES
CC1=C(SC(=N1)N)C2=CSC(=N2)NC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C14H11F3N4S2/c1-7-11(23-12(18)19-7)10-6-22-13(21-10)20-9-4-2-8(3-5-9)14(15,16)17/h2-6H,1H3,(H2,18,19)(H,20,21)
InChIKey
ZBWCLPCSGPKWDG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anti-infective agent 9
CAS: 758689-17-7
CID: 4521516
Formula: C14H11F3N4S2
MW: 356.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.4
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass356.03772320
Monoisotopic Mass356.03772320
Topological Polar Surface Area120 Ų
Heavy Atom Count23
Formal Charge0
Complexity404
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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