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BET-IN-6

CAT: 0804-HY-130813Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-130813Size:1 Each
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Description
BET-IN-6 is a potent and high affnity BRD2/BRD4 inhibitor. BET-IN-6 is the ligand for target protein BRD2/4, and is used for the systhesis of PROTAC BRD2/BRD4 degrader-1.
CAS Number
2570470-39-0
UNSPSC
12352005
Target
Epigenetic Reader Domain; Ligands for Target Protein for PROTAC
Type
Reference compound
Related Pathways
Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bet-in-6.html
Solubility
10 mM in DMSO
Smiles
O=C(O)CCC1=CC2=C(C=CC(N(C3=O)C)=C2C3=C1)NS(=O)(C4=CC=CC=C4OC)=O
Molecular Formula
C22H20N2O6S
Molecular Weight
440.47
References & Citations
[1]Jiang F, et al. Discovery of novel small molecule induced selective degradation of the bromodomain and extra-terminal (BET) bromodomain protein BRD4 and BRD2 with cellular potencies.Bioorg Med Chem. 2020 Jan 1;28 (1) :115181.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Bet-IN-6
CAS Number2570470-39-0
PubChem CID146014468
IUPAC Name3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoic acid
Molecular FormulaC22H20N2O6S
Molecular Weight440.5
XLogP2.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity796
SMILES
CN1C2=C3C(=CC(=CC3=C(C=C2)NS(=O)(=O)C4=CC=CC=C4OC)CCC(=O)O)C1=O
InChI
InChI=1S/C22H20N2O6S/c1-24-17-9-8-16(23-31(28,29)19-6-4-3-5-18(19)30-2)14-11-13(7-10-20(25)26)12-15(21(14)17)22(24)27/h3-6,8-9,11-12,23H,7,10H2,1-2H3,(H,25,26)
InChIKey
OSNRRVBADHGXQL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bet-IN-6
CAS: 2570470-39-0
CID: 146014468
Formula: C22H20N2O6S
MW: 440.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass440.10420754
Monoisotopic Mass440.10420754
Topological Polar Surface Area121 Ų
Heavy Atom Count31
Formal Charge0
Complexity796
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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