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Chemical structure of PqsR/LasR-IN-2

GC69732

PqsR/LasR-IN-2

Also known as (E)-1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]-5-chlorophenyl]-N-(1,2,4-triazol-4-yl)methanimine

PqsR/LasR-IN-2 (Compound 3) is an effective inhibitor of the PqsR and LasR systems in Pseudomonas aeruginosa· It also inhibits hERG with an IC50 of 1·408 μM

ChemicalCAS2071705-93-4MW398.89FormulaC21H23ClN4O2
CAS number
2071705-93-4
Molecular weight
398.89
Formula
C21H23ClN4O2
Solubility
DMSO : 100 mg/mL (250·70 mM; Need ultrasonic)
InChIKey
DLQFXDYTUCWLFI-DHRITJCHSA-N
Catalogue number
GC69732
Brand
GLPBIO
Computed properties PubChem CID 5344958 · XLogP 5.1 · TPSA 61.5 Ų · H-bond donors 0
XLogP
5.1
TPSA
61.5 Ų
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
9
Heavy atoms
28

SMILES CCC(C)C1=CC=C(C=C1)OCCOC2=C(C=C(C=C2)Cl)/C=N/N3C=NN=C3

Computed descriptors from PubChem (CID 5344958), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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