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Antituberculosis agent-2

CAT: 0804-HY-146057Size: 1 EachDry Ice: NoHazardous: No
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Description
Antituberculosis agent-2 (Compound 8d) is an antituberculosis agent against agent-sensitive and multidrug-resistant tuberculosis. Antituberculosis agent-2 shows anti-tuberculosis activity with MIC values of 0.454, 1.757 and 1.644 μg/mL against M. tuberculosis H37Rv, 13946 and 14862, respectively. Antituberculosis agent-2 displays favorable mouse and human microsomal stability, low cytotoxicity, and acceptable oral bioavailability[1].
CAS Number
2411741-01-8
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antituberculosis-agent-2.html
Solubility
10 mM in DMSO
Smiles
O=C1C=C(C2=CC=C(O)C=C2)OC3=CC=C(O)C(CN4CCC4)=C13
Molecular Formula
C19H17NO4
Molecular Weight
323.34
References & Citations
[1]Zhao W, et al. Design, synthesis, and biological evaluation of novel 4H-chromen-4-one derivatives as antituberculosis agents against multidrug-resistant tuberculosis. Eur J Med Chem. 2020 Mar 1;189:112075.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Antituberculosis agent-2
CAS Number2411741-01-8
PubChem CID162673208
IUPAC Name5-(azetidin-1-ylmethyl)-6-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Molecular FormulaC19H17NO4
Molecular Weight323.3
XLogP2.4
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity507
SMILES
C1CN(C1)CC2=C(C=CC3=C2C(=O)C=C(O3)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C19H17NO4/c21-13-4-2-12(3-5-13)18-10-16(23)19-14(11-20-8-1-9-20)15(22)6-7-17(19)24-18/h2-7,10,21-22H,1,8-9,11H2
InChIKey
YONQTMXRNDKBLV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antituberculosis agent-2
CAS: 2411741-01-8
CID: 162673208
Formula: C19H17NO4
MW: 323.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight323.3
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass323.11575802
Monoisotopic Mass323.11575802
Topological Polar Surface Area70 Ų
Heavy Atom Count24
Formal Charge0
Complexity507
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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