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MurA-IN-3

CAT: 0804-HY-151875Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-151875Size:1 Each
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Description
MurA-IN-3 is a reversible pyrrolidinedione-based MurA inhibitor. MurA-IN-3 has inhibitory activity for MurA with an IC50 value of 4.5 μM. MurA-IN-3 also has antibacterial activity[1].
CAS Number
2866186-38-9
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/mura-in-3.html
Solubility
10 mM in DMSO
Smiles
CC1=CC=C2N=C(SC2=C1)N3C(C(O)=C(C3C4=CC=C(O4)C5=CC=C(C=C5)Cl)C(OC(C)(C)C)=O)=O
Molecular Formula
C27H23ClN2O5S
Molecular Weight
523.00
References & Citations
[1]Reem K Fathalla, et al. Identification and Biochemical Characterization of Pyrrolidinediones as Novel Inhibitors of the Bacterial Enzyme MurA. J Med Chem. 2022 Nov 10;65 (21) :14740-14763.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

MurA-IN-3
CAS Number2866186-38-9
PubChem CID166176960
IUPAC Nametert-butyl 2-[5-(4-chlorophenyl)furan-2-yl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-2H-pyrrole-3-carboxylate
Molecular FormulaC27H23ClN2O5S
Molecular Weight523.0
XLogP6.6
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity899
SMILES
CC1=CC2=C(C=C1)N=C(S2)N3C(C(=C(C3=O)O)C(=O)OC(C)(C)C)C4=CC=C(O4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H23ClN2O5S/c1-14-5-10-17-20(13-14)36-26(29-17)30-22(21(23(31)24(30)32)25(33)35-27(2,3)4)19-12-11-18(34-19)15-6-8-16(28)9-7-15/h5-13,22,31H,1-4H3
InChIKey
UTUPTWFKEREEMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MurA-IN-3
CAS: 2866186-38-9
CID: 166176960
Formula: C27H23ClN2O5S
MW: 523.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.0
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass522.1016207
Monoisotopic Mass522.1016207
Topological Polar Surface Area121 Ų
Heavy Atom Count36
Formal Charge0
Complexity899
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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