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DBET6

CAT: 0931-T5130-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T5130-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1950634-92-0
Target
PROTACs, Apoptosis, Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic, Apoptosis, PROTAC
Purity
0.9912
Bioactivity
DBET6 is a selective and cell-permeable degrader of BET based on PROTAC (IC50: 14 nM) . It has antitumor activity.
Smiles
CC=1C2=C(N3C([C@H](CC(NCCCCCCCCNC(COC4=C5C(C(=O)N(C5=O)C6C(=O)NC(=O)CC6)=CC=C4)=O)=O)N=C2C7=CC=C(Cl)C=C7)=NN=C3C)SC1C
Molecular Formula
C42H45ClN8O7S
Molecular Weight
841.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

dBET6

DBET6 is an organic molecular entity.

CAS Number1950634-92-0
PubChem CID121427831
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]acetamide
Molecular FormulaC42H45ClN8O7S
Molecular Weight841.4
XLogP5
Topological Polar Surface Area222
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Heavy Atom Count59
Formal Charge0
Complexity1610
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
InChI
InChI=1S/C42H45ClN8O7S/c1-23-24(2)59-42-35(23)37(26-13-15-27(43)16-14-26)46-29(38-49-48-25(3)50(38)42)21-33(53)44-19-8-6-4-5-7-9-20-45-34(54)22-58-31-12-10-11-28-36(31)41(57)51(40(28)56)30-17-18-32(52)47-39(30)55/h10-16,29-30H,4-9,17-22H2,1-3H3,(H,44,53)(H,45,54)(H,47,52,55)/t29-,30?/m0/s1
InChIKey
JGQPZPLJOBHHBK-UFXYQILXSA-N
Chemical Structure
2D Structure
2D structure of dBET6
CAS: 1950634-92-0
CID: 121427831
Formula: C42H45ClN8O7S
MW: 841.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight841.4
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Exact Mass840.2820447
Monoisotopic Mass840.2820447
Topological Polar Surface Area222 Ų
Heavy Atom Count59
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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