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β-catenin-IN-4

CAT: 0931-T72829-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72829-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2353536-67-9
Target
Wnt/beta-catenin, Others
Related Pathways
Cytoskeletal Signaling, Stem Cells, Others
Bioactivity
β-Catenin-IN-4 is a β-catenin inhibitor characterized by a K_i value of 0.64 μM. This compound effectively lowers the protein expression levels of cyclin D1 and c-Myc.
Smiles
C(N[C@@H](CC1=CC2=C(C=C1)C=CC=C2)C(N[C@H](C(N[C@H](C(NC3=CC=C(OC(F)(F)F)C=C3)=O)CCC(O)=O)=O)CC(O)=O)=O)(=O)C=4NC=5C(C4)=CC(Cl)=CC5
Molecular Formula
C38H33ClF3N5O9
Molecular Weight
796.14
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

beta-catenin-IN-4
CAS Number2353536-67-9
PubChem CID155522343
IUPAC Name(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
Molecular FormulaC38H33ClF3N5O9
Molecular Weight796.1
XLogP5.7
Topological Polar Surface Area216
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count56
Formal Charge0
Complexity1420
SMILES
C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC3=CC=C(C=C3)OC(F)(F)F)NC(=O)C4=CC5=C(N4)C=CC(=C5)Cl
InChI
InChI=1S/C38H33ClF3N5O9/c39-24-7-12-27-23(17-24)18-30(44-27)36(54)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)47-31(19-33(50)51)37(55)45-28(13-14-32(48)49)34(52)43-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,52)(H,45,55)(H,46,54)(H,47,53)(H,48,49)(H,50,51)/t28-,29-,31-/m0/s1
InChIKey
MLLGKYJIOWULMN-QMOZSOIISA-N
Chemical Structure
2D Structure
2D structure of beta-catenin-IN-4
CAS: 2353536-67-9
CID: 155522343
Formula: C38H33ClF3N5O9
MW: 796.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight796.1
XLogP35.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass795.1918898
Monoisotopic Mass795.1918898
Topological Polar Surface Area216 Ų
Heavy Atom Count56
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19213046-01β-catenin-IN-4
HY-133179-01Wnt/β-catenin-IN-4
MBS5815098beta-catenin-IN-4
GTR19230704-01β-Catenin modulator-4
HY-151520-01Wnt/β-catenin agonist 4
BUP10385-01Wnt/ß-catenin agonist 4
MBS5820764beta-Catenin modulator-4
367756PKP4 (p0071, Plakophilin 4, Catenin 4)
053169β-catenin (Beta Catenin)
MBS5803526Wnt/beta-catenin agonist 4

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