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ML328

CAT: 0931-T9678-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T9678-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
634175-34-1
Target
Antibacterial, Others
Related Pathways
Microbiology/Virology, Others
Purity
0.9971
Bioactivity
ML328 is a potent and selective inhibitor of bacterial AddAB (IC50 = 1.0 μM) and RecBCD (IC50 = 4.8 μM) helicase-nucleases.
Smiles
C(C)N1C=2C(C(=O)C(C(O)=O)=C1)=CN=C(N2)N3CCN(C(NC4=CC(C(F)(F)F)=CC=C4)=S)CC3
Molecular Formula
C22H21F3N6O3S
Molecular Weight
506.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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