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EMT inhibitor-2

CAT: 0931-T11187-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T11187-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2232228-60-1
Target
Cytochromes P450, Others
Related Pathways
Metabolism, Others
Bioactivity
EMT Inhibitor-2, targeting both CYP3A4 testosteron and CYP2C9, exhibits inhibitory effects with IC50 values of 49.72 and 5.54 μM, respectively. Furthermore, it effectively impedes the epithelial-mesenchymal transition (EMT) process, induced by immunocyte-released agents like IL-1β and TGF-β.
Smiles
COc1ccc(cc1OC)-c1cc(=O)c2c(O)c(OC)c(OCCN3CCNC(=O)C3)cc2o1
Molecular Formula
C24H26N2O8
Molecular Weight
470.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

EMT inhibitor-2
CAS Number2232228-60-1
PubChem CID138911390
IUPAC Name4-[2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxyethyl]piperazin-2-one
Molecular FormulaC24H26N2O8
Molecular Weight470.5
XLogP2.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity761
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OCCN4CCNC(=O)C4)OC)O)OC
InChI
InChI=1S/C24H26N2O8/c1-30-16-5-4-14(10-18(16)31-2)17-11-15(27)22-19(34-17)12-20(24(32-3)23(22)29)33-9-8-26-7-6-25-21(28)13-26/h4-5,10-12,29H,6-9,13H2,1-3H3,(H,25,28)
InChIKey
QOLZDEMWVAPPHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of EMT inhibitor-2
CAS: 2232228-60-1
CID: 138911390
Formula: C24H26N2O8
MW: 470.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.5
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass470.16891579
Monoisotopic Mass470.16891579
Topological Polar Surface Area116 Ų
Heavy Atom Count34
Formal Charge0
Complexity761
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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