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MI891

CAT: 0931-T211422-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T211422-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2530027-77-9
Target
Others, Cytochromes P450
Related Pathways
Others, Metabolism
Bioactivity
MI891 is a highly selective PXR antagonist (IC50= 3.76 μM, Kd= 1.7 μM) and inverse agonist (IC50= 6.1 μM) . It selectively disrupts the interaction between PXR and its coactivator SRC1. MI891 effectively inhibits Rifampicin-induced PXR activation and can be utilized in research on metabolic and other diseases.
Smiles
O=C(N)C1=CC(=CC=C1Cl)CN2N=NC(=C2)C3=C(N=C4C(F)=CC(F)=CN43)C=5C=CC(Cl)=CC5
Molecular Formula
C23H14Cl2F2N6O
Molecular Weight
499.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Chloro-5-[[4-[2-(4-chlorophenyl)-6,8-difluoroimidazo[1,2-a]pyridin-3-yl]triazol-1-yl]methyl]benzamide
CAS Number2530027-77-9
PubChem CID155255003
IUPAC Name2-chloro-5-[[4-[2-(4-chlorophenyl)-6,8-difluoroimidazo[1,2-a]pyridin-3-yl]triazol-1-yl]methyl]benzamide
Molecular FormulaC23H14Cl2F2N6O
Molecular Weight499.3
XLogP4.8
Topological Polar Surface Area91.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity732
SMILES
C1=CC(=CC=C1C2=C(N3C=C(C=C(C3=N2)F)F)C4=CN(N=N4)CC5=CC(=C(C=C5)Cl)C(=O)N)Cl
InChI
InChI=1S/C23H14Cl2F2N6O/c24-14-4-2-13(3-5-14)20-21(33-10-15(26)8-18(27)23(33)29-20)19-11-32(31-30-19)9-12-1-6-17(25)16(7-12)22(28)34/h1-8,10-11H,9H2,(H2,28,34)
InChIKey
BUCHPTGWJCEVTG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-5-[[4-[2-(4-chlorophenyl)-6,8-difluoroimidazo[1,2-a]pyridin-3-yl]triazol-1-yl]methyl]benzamide
CAS: 2530027-77-9
CID: 155255003
Formula: C23H14Cl2F2N6O
MW: 499.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.3
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass498.0574208
Monoisotopic Mass498.0574208
Topological Polar Surface Area91.1 Ų
Heavy Atom Count34
Formal Charge0
Complexity732
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

Alternative Products

CatalogName
GTR19263817-01MI891

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