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Antileishmanial agent-3

CAT: 0804-HY-144700Size: 1 EachDry Ice: NoHazardous: No
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Description
Antileishmanial agent-3 (Compound 13) is a promising growth inhibitor of Leishmania major[1].
CAS Number
2755930-28-8
UNSPSC
12352005
Target
Parasite
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antileishmanial-agent-3.html
Solubility
10 mM in DMSO
Smiles
CCOC(CN1C=C(N=N1)CN2N=C(C3=CC=C(C=C32)[N+]([O-])=O)Cl)=O
Molecular Formula
C14H13ClN6O4
Molecular Weight
364.74
References & Citations
[1]Mohamed Abdelahi MM, et al. Novel 3-chloro-6-nitro-1H-indazole derivatives as promising antileishmanial candidates: synthesis, biological activity, and molecular modelling studies. J Enzyme Inhib Med Chem. 2022 Dec;37 (1) :151-167.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Leishmania

Chemical Information

Antileishmanial agent-3
CAS Number2755930-28-8
PubChem CID163408820
IUPAC Nameethyl 2-[4-[(3-chloro-6-nitroindazol-1-yl)methyl]triazol-1-yl]acetate
Molecular FormulaC14H13ClN6O4
Molecular Weight364.74
XLogP2.1
Topological Polar Surface Area121
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity506
SMILES
CCOC(=O)CN1C=C(N=N1)CN2C3=C(C=CC(=C3)[N+](=O)[O-])C(=N2)Cl
InChI
InChI=1S/C14H13ClN6O4/c1-2-25-13(22)8-19-6-9(16-18-19)7-20-12-5-10(21(23)24)3-4-11(12)14(15)17-20/h3-6H,2,7-8H2,1H3
InChIKey
MCCHNZYSPZWPTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antileishmanial agent-3
CAS: 2755930-28-8
CID: 163408820
Formula: C14H13ClN6O4
MW: 364.74
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight364.74
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass364.0686806
Monoisotopic Mass364.0686806
Topological Polar Surface Area121 Ų
Heavy Atom Count25
Formal Charge0
Complexity506
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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