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MDRTB-IN-1

CAT: 0804-HY-126140Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-126140Size:1 Each
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Description
MDRTB-IN-1 (5aα) is an antibiotic which is against Mycobacterium tuberculosis H37Rv with a MIC90 value of 10.5 μM[1].
CAS Number
1973401-05-6
UNSPSC
12352005
Target
Antibiotic; Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/mdrtb-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(OCC)C1=C(C)OC2=NC(N3CCCC3)=CC=C21
Molecular Formula
C15H18N2O3
Molecular Weight
274.32
References & Citations
[1]Fumagalli F, et al. Exploiting the furo[2,3-b]pyridine core against multidrug-resistant Mycobacterium tuberculosis. Bioorg Med Chem Lett. 2019 Apr 15; 29 (8) :974-977.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Mdrtb-IN-1
CAS Number1973401-05-6
PubChem CID132527222
IUPAC Nameethyl 2-methyl-6-pyrrolidin-1-ylfuro[2,3-b]pyridine-3-carboxylate
Molecular FormulaC15H18N2O3
Molecular Weight274.31
XLogP3.2
Topological Polar Surface Area55.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity357
SMILES
CCOC(=O)C1=C(OC2=C1C=CC(=N2)N3CCCC3)C
InChI
InChI=1S/C15H18N2O3/c1-3-19-15(18)13-10(2)20-14-11(13)6-7-12(16-14)17-8-4-5-9-17/h6-7H,3-5,8-9H2,1-2H3
InChIKey
DQBFHJYQTIUHIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mdrtb-IN-1
CAS: 1973401-05-6
CID: 132527222
Formula: C15H18N2O3
MW: 274.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.31
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass274.13174244
Monoisotopic Mass274.13174244
Topological Polar Surface Area55.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity357
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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GTR19205432-01MDRTB-IN-1
A13440-10MDRTB-IN-1 10mg
A13440-5MDRTB-IN-1 5mg
A13440-25MDRTB-IN-1 25mg
A13440-1MDRTB-IN-1 1mg
OF59775-011,1,1,1,1-Kestoheptaose
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