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BRD4 degrader-1

CAT: 0804-HY-163638-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-163638-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BRD4 degrader-1 (Compound ML 1-50) is a monovalent and covalent molecular glue BRD4 degrader. BRD4 degrader-1 targets DCAF16 (E3 ligase) and degrades both the long and short isoforms of BRD4 in cells[1].
CAS Number
3094209-54-5
UNSPSC
12352005
Target
E1/E2/E3 Enzyme; Epigenetic Reader Domain; Molecular Glues
Type
Reference compound
Related Pathways
Epigenetics; Metabolic Enzyme/Protease; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/brd4-degrader-1.html
Concentration
10mM
Purity
99.85
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(N1CCN(S(=O)(C=C)=O)CC1)C[C@H]2C3=NN=C(C)N3C4=C(C(C)=C(C)S4)C(C5=CC=C(Cl)C=C5)=N2
Molecular Formula
C25H27ClN6O3S2
Molecular Weight
559.10
References & Citations
[1]Melissa Lim, et al. DCAF16-Based Covalent Handle for the Rational Design of Monovalent Degraders.ACS Central Science. DOI: 10.1021/acscentsci.4c00286
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD4

Chemical Information

BRD4 degrader-1
CAS Number3094209-54-5
PubChem CID171714049
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]-1-(4-ethenylsulfonylpiperazin-1-yl)ethanone
Molecular FormulaC25H27ClN6O3S2
Molecular Weight559.1
XLogP3
Topological Polar Surface Area137
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity1010
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N4CCN(CC4)S(=O)(=O)C=C)C5=CC=C(C=C5)Cl)C
InChI
InChI=1S/C25H27ClN6O3S2/c1-5-37(34,35)31-12-10-30(11-13-31)21(33)14-20-24-29-28-17(4)32(24)25-22(15(2)16(3)36-25)23(27-20)18-6-8-19(26)9-7-18/h5-9,20H,1,10-14H2,2-4H3/t20-/m0/s1
InChIKey
POWFMDMHDJBMQR-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of BRD4 degrader-1
CAS: 3094209-54-5
CID: 171714049
Formula: C25H27ClN6O3S2
MW: 559.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight559.1
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass558.1274588
Monoisotopic Mass558.1274588
Topological Polar Surface Area137 Ų
Heavy Atom Count37
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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