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Antituberculosis agent-1

CAT: 0804-HY-146055Size: 1 EachDry Ice: NoHazardous: No
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Description
Antituberculosis agent-1 (Compound 8a) is an antituberculosis agent with an MIC of 3.84 μg/mL against M. tuberculosis H37Rv[1].
CAS Number
2411740-98-0
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-1.html
Solubility
10 mM in DMSO
Smiles
O=C1C=C(C2=CC=C(O)C=C2)OC3=CC=C(O)C(CN4CCCCC4)=C13
Molecular Formula
C21H21NO4
Molecular Weight
351.40
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-1
CAS Number2411740-98-0
PubChem CID162664993
IUPAC Name6-hydroxy-2-(4-hydroxyphenyl)-5-(piperidin-1-ylmethyl)chromen-4-one
Molecular FormulaC21H21NO4
Molecular Weight351.4
XLogP3.2
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity534
SMILES
C1CCN(CC1)CC2=C(C=CC3=C2C(=O)C=C(O3)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C21H21NO4/c23-15-6-4-14(5-7-15)20-12-18(25)21-16(13-22-10-2-1-3-11-22)17(24)8-9-19(21)26-20/h4-9,12,23-24H,1-3,10-11,13H2
InChIKey
SUUJNJFIRDSZMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antituberculosis agent-1
CAS: 2411740-98-0
CID: 162664993
Formula: C21H21NO4
MW: 351.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass351.14705815
Monoisotopic Mass351.14705815
Topological Polar Surface Area70 Ų
Heavy Atom Count26
Formal Charge0
Complexity534
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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