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ML318

CAT: 0931-T8533-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T8533-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1610516-67-0
Target
Antibiotic
Related Pathways
Microbiology/Virology
Purity
0.9893
Bioactivity
ML318 is a biaryl nitrile PvdQ acylase inhibitor (IC50 of 20 nM for binding in the acyl-binding site) . ML318 inhibits P. aeruginosa (PAO1) with IC50 of 19 μM. ML318 prevents pyoverdine production and limits the growth of P. aeruginosa under iron-limiting conditions.
Smiles
Fc1ccc(cc1)C(C#N)c1cccc(n1)C(F)(F)F
Molecular Formula
C14H8F4N2
Molecular Weight
280.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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CatalogName
BA1200-5.1ML318
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