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DBET6

CAT: 0804-HY-112588-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112588-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DBET6 is a highly potent, selective and cell-permeable PROTAC connected by ligands for Cereblon and BET, with an IC50 of 14 nM, and has antitumor activity.
CAS Number
1950634-92-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Apoptosis; Epigenetic Reader Domain; PROTACs
Type
Reference compound
Related Pathways
Apoptosis; Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/dBET6.html
Purity
99.92
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C(NCCCCCCCCNC(COC1=CC=CC(C(N2C(CC3)C(NC3=O)=O)=O)=C1C2=O)=O)C[C@H]4C5=NN=C(C)N5C6=C(C(C)=C(C)S6)C(C7=CC=C(Cl)C=C7)=N4
Molecular Formula
C42H45ClN8O7S
Molecular Weight
841.37
Precautions
H302, H315, H319, H335
References & Citations
[1]Winter GE, et al. BET Bromodomain Proteins Function as Master Transcription Elongation Factors Independent of CDK9 Recruitment. Mol Cell. 2017 Jul 6;67 (1) :5-18.e19.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BET; Cereblon

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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