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ML318

CAT: 0804-HY-129123-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-129123-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML318 is a biaryl nitrile inhibitor of PvdQ acylase with an IC50 of 20 nM by binding in the acyl-binding site. ML318 inhibits P. aeruginosa (PAO1) with an IC50 of 19 μM. ML318 prevents pyoverdine production and limits the growth of P. aeruginosa under iron-limiting conditions[1].
CAS Number
1610516-67-0
UNSPSC
12352005
Hazard Statement
H301
Target
Antibiotic
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ml318.html
Purity
99.26
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
N#CC(C1=CC=C(F)C=C1)C2=NC(C(F)(F)F)=CC=C2
Molecular Formula
C14H8F4N2
Molecular Weight
280.22
Precautions
P264-P270-P330-P405-P501
References & Citations
[1]Jacqueline M Wurst, et al. Identification of inhibitors of PvdQ, an enzyme involved in the synthesis of the siderophore pyoverdine. ACS Chem Biol. 2014 Jul 18;9 (7) :1536-44.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

ML318
CAS Number1610516-67-0
PubChem CID56604881
IUPAC Name2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]acetonitrile
Molecular FormulaC14H8F4N2
Molecular Weight280.22
XLogP3.3
Topological Polar Surface Area36.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity365
SMILES
C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H
InChIKey
DXQNDKQUHKVTTC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ML318
CAS: 1610516-67-0
CID: 56604881
Formula: C14H8F4N2
MW: 280.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight280.22
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass280.06236091
Monoisotopic Mass280.06236091
Topological Polar Surface Area36.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity365
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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