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MurA-IN-2

CAT: 0804-HY-151373Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-151373Size:1 Each
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Description
MurA-IN-2 (compound 37), a chloroacetamide fragment containing a primary aliphatic amine, is a potent MurA inhibitor with an IC50 value of 39 μM. MurA-IN-2 has antibacterial activity and inhibits the bacterial cell wall synthesis[1].
CAS Number
2164447-18-9
UNSPSC
12352211
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/mura-in-2.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1CCCC2CCCCC12)CCl
Molecular Formula
C12H20ClNO
Molecular Weight
229.75
References & Citations
[1]Grabrijan K, et, al. Covalent inhibitors of bacterial peptidoglycan biosynthesis enzyme MurA with chloroacetamide warhead. Eur J Med Chem. 2022 Sep 13; 114752.|[2]Grabrijan K, et, al. Covalent inhibitors of bacterial peptidoglycan biosynthesis enzyme MurA with chloroacetamide warhead. Eur J Med Chem. 2022 Sep 13; 114752.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

MurA-IN-2
CAS Number2164447-18-9
PubChem CID165412611
IUPAC NameN-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-chloroacetamide
Molecular FormulaC12H20ClNO
Molecular Weight229.74
XLogP3.5
Topological Polar Surface Area29.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity232
SMILES
C1CCC2C(C1)CCCC2NC(=O)CCl
InChI
InChI=1S/C12H20ClNO/c13-8-12(15)14-11-7-3-5-9-4-1-2-6-10(9)11/h9-11H,1-8H2,(H,14,15)
InChIKey
ZYTMYJLOPMTHHT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MurA-IN-2
CAS: 2164447-18-9
CID: 165412611
Formula: C12H20ClNO
MW: 229.74
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.74
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass229.1233420
Monoisotopic Mass229.1233420
Topological Polar Surface Area29.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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