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BET-IN-6

CAT: 0013-GTR19206443-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206443-01Size:25 mg
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Description
BET-IN-6 is a potent, high-affinity ligand for BRD2/4 inhibition and serves as a key component in synthesizing PROTAC degraders targeting these proteins. It is a valuable chemical tool for probing BET protein function in epigenetic research and has been utilized in both cellular and in vivo degradation studies.
CAS Number
2570470-39-0
Field of Research
Epigenetics & Chromatin, Pharmacology & Drug Discovery
Smiles
N (S (=O) (=O) C1=C (OC) C=CC=C1) C=2C=3C4=C (C=C (CCC (O) =O) C3) C (=O) N (C) C4=CC2
Molecular Formula
C22H20N2O6S
Molecular Weight
440.47
Storage Conditions
-20°C
Notes
For research use only.

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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