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ML328

CAT: 0804-HY-136638-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-136638-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ML328 is a selective inhibitor of bacterial AddAB and RecBCD helicase-nucleases with IC50 values of 26 and 5.1 μM, respectively. ML328 is a gyrase inhibitor. ML328 strongly inhibits the growth of E. coli in the presence of phage. ML328 can be used for the research of bacterial infection[1][2].
CAS Number
634175-34-1
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/ml328.html
Purity
98.59
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(C1=CN(CC)C2=NC(N3CCN(C(NC4=CC=CC(C(F)(F)F)=C4)=S)CC3)=NC=C2C1=O)O
Molecular Formula
C22H21F3N6O3S
Molecular Weight
506.50
References & Citations
[1]Amundsen SK, et al. Small-molecule inhibitors of bacterial AddAB and RecBCD helicase-nuclease DNA repair enzymes. ACS Chem Biol. 2012 May 18;7 (5) :879-91.|[2]SMITH GERALD R, et al. ANTIBIOTIC COMPOUNDS AND COMPOSITIONS, AND METHODS FOR IDENTIFICATION THEREOF. WO/2013/142628. 2014.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

8-Ethyl-5-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CAS Number634175-34-1
PubChem CID1517823
IUPAC Name8-ethyl-5-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.5
XLogP2.9
Topological Polar Surface Area134
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity864
SMILES
CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC=CC(=C4)C(F)(F)F)C(=O)O
InChI
InChI=1S/C22H21F3N6O3S/c1-2-29-12-16(19(33)34)17(32)15-11-26-20(28-18(15)29)30-6-8-31(9-7-30)21(35)27-14-5-3-4-13(10-14)22(23,24)25/h3-5,10-12H,2,6-9H2,1H3,(H,27,35)(H,33,34)
InChIKey
USYVBPXJSBDUTJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Ethyl-5-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CAS: 634175-34-1
CID: 1517823
Formula: C22H21F3N6O3S
MW: 506.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass506.13479421
Monoisotopic Mass506.13479421
Topological Polar Surface Area134 Ų
Heavy Atom Count35
Formal Charge0
Complexity864
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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