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ML406

CAT: 1568-C07272Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C07272Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
774589-47-8
SKU
C07272-5mg
Target
Bacterial
Applications
Microbiology
Smiles
CC (=O) C1=CC=C (C=C1) N2CCN (CC2) C (=O) C3=CC=C4OCOC4=C3
Molecular Formula
C20H20N2O4
Additionnal Information
ML406 is a small molecule probe that shows anti-tubercular activity via M.tuberculosis BioA (DAPA synthase) enzyme inhibition with an IC50 of 30 nM.
Storage Conditions
3 years -20°C powder

Chemical Information

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CAS Number774589-47-8
PubChem CID1245700
IUPAC Name1-[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
Molecular FormulaC20H20N2O4
Molecular Weight352.4
XLogP2.5
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity524
SMILES
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3
InChIKey
DMJGPASMZSNEAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CAS: 774589-47-8
CID: 1245700
Formula: C20H20N2O4
MW: 352.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.4
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass352.14230712
Monoisotopic Mass352.14230712
Topological Polar Surface Area59.1 Ų
Heavy Atom Count26
Formal Charge0
Complexity524
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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CatalogName
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