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BRD4 degrader-4

CAT: 0804-HY-160527Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-160527Size:1 Each
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Description
BRD4 degrader-4 (Compound 1-f) is a BRD4 degrader. BRD4 degrader-4 can be used for the research of cancer and other bromodomain related diseases[1].
CAS Number
2851986-83-7
UNSPSC
12352005
Hazard Statement
H302-H315-H319
Target
Epigenetic Reader Domain
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-brd4-degrader-25.html
Solubility
10 mM in DMSO
Smiles
CC1=C(C)SC2=C1C(C3=CC=C(C4=CC(NC(C5=C6N(C=CC=N6)N=C5)=O)=C(C=C4)F)C=C3)=N[C@@H](CC(N(C)C)=O)C7=NN=C(C)N27
Molecular Formula
C34H30FN9O2S
Molecular Weight
647.72
Precautions
P264-P270-P280-P302+P352-P305+P351+P338-P330-P362+P364-P501
References & Citations
[1]Bailey S, et al. Preparation of aminobiarylthienotriazolodiazepinylacetamide derivatives for use as BRD4 modulators. WO2022221786A2. 2022-10-20.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PROTAC BRD4 Degrader-25
CAS Number2851986-83-7
PubChem CID171038192
IUPAC NameN-[5-[4-[(9S)-9-[2-(dimethylamino)-2-oxoethyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-fluorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Molecular FormulaC34H30FN9O2S
Molecular Weight647.7
XLogP3.8
Topological Polar Surface Area151
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count47
Formal Charge0
Complexity1190
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N(C)C)C4=CC=C(C=C4)C5=CC(=C(C=C5)F)NC(=O)C6=C7N=CC=CN7N=C6)C
InChI
InChI=1S/C34H30FN9O2S/c1-18-19(2)47-34-29(18)30(38-27(16-28(45)42(4)5)32-41-40-20(3)44(32)34)22-9-7-21(8-10-22)23-11-12-25(35)26(15-23)39-33(46)24-17-37-43-14-6-13-36-31(24)43/h6-15,17,27H,16H2,1-5H3,(H,39,46)/t27-/m0/s1
InChIKey
GNAZHLWOOVUAFO-MHZLTWQESA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRD4 Degrader-25
CAS: 2851986-83-7
CID: 171038192
Formula: C34H30FN9O2S
MW: 647.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight647.7
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass647.22272057
Monoisotopic Mass647.22272057
Topological Polar Surface Area151 Ų
Heavy Atom Count47
Formal Charge0
Complexity1190
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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