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LasR antagonist 1

CAT: 0931-T86799-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T86799-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1421464-74-5
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
LasR antagonist 1 (Compound 7), with an IC50 of 0.4 μM, is an effective antagonist of LasR that modulates quorum sensing (QS) in the opportunistic pathogen Pseudomonas aeruginosa [1].
Smiles
C(C(NCC#CCOC1=CC(C(F)(F)F)=CC=C1)=O)C=2C=3C(ON2)=CC=CC3
Molecular Formula
C20H15F3N2O3
Molecular Weight
388.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(benzo[d]isoxazol-3-yl)-N-(4-(3-(trifluoromethyl)phenoxy)but-2-yn-1-yl)acetamide
CAS Number1421464-74-5
PubChem CID71802995
IUPAC Name2-(1,2-benzoxazol-3-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
Molecular FormulaC20H15F3N2O3
Molecular Weight388.3
XLogP3.6
Topological Polar Surface Area64.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity598
SMILES
C1=CC=C2C(=C1)C(=NO2)CC(=O)NCC#CCOC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C20H15F3N2O3/c21-20(22,23)14-6-5-7-15(12-14)27-11-4-3-10-24-19(26)13-17-16-8-1-2-9-18(16)28-25-17/h1-2,5-9,12H,10-11,13H2,(H,24,26)
InChIKey
WQIHKETXORTEHU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(benzo[d]isoxazol-3-yl)-N-(4-(3-(trifluoromethyl)phenoxy)but-2-yn-1-yl)acetamide
CAS: 1421464-74-5
CID: 71802995
Formula: C20H15F3N2O3
MW: 388.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.3
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass388.10347683
Monoisotopic Mass388.10347683
Topological Polar Surface Area64.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity598
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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Alternative Products

CatalogName
HY-158124LasR antagonist 1
HY-151167-01LasR-IN-4
MBS5804283LasR-IN-2
HY-151165-01LasR-IN-3
HY-151160LasR-IN-1
HY-162957LasR-IN-5
MBS1252368-01Recombinant Pseudomonas aeruginosa Transcriptional activator protein lasR (lasR)
HY-146329-01PqsR/LasR-IN-3
HY-146328-01PqsR/LasR-IN-2
abx620778-01Pseudomonas aeruginosa Transcriptional Activator Protein LasR (lasR) Protein

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