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BET-IN-6

CAT: 0931-T10522-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10522-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2570470-39-0
Target
Ligands for Target Protein for PROTAC, Epigenetic Reader Domain
Related Pathways
PROTAC, Chromatin/Epigenetic
Bioactivity
BET-IN-6, a ligand with potent and high affinity for inhibiting BRD2/BRD4, plays a crucial role in the synthesis of PROTAC BRD2/BRD4 degrader-1 [1], targeting the protein BRD2/4.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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