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BRD4-IN-2

CAT: 0013-GTR19189468Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189468Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BRD4-IN-2 is a potent and selective small molecule inhibitor of the BRD4 bromodomain, exhibiting an IC50 of 9.9 nM. It is a valuable chemical probe for epigenetic research, utilized in both in vitro biochemical assays and in vivo studies to investigate the role of BRD4 in oncology and inflammatory diseases.
CAS Number
2679925-55-2
Field of Research
Epigenetics & Chromatin
Smiles
CNC (=O) N1N=C (c2ccc (cc2) N2CCN (CC2) C (=O) COCCOCC (=O) Nc2cccc3C (=O) N (C4CCC (=O) NC4=O) C (=O) c23) c2cc (OC) c (OC) cc2C[C@@H]1C |t:5|
Molecular Formula
C43H48N8O11
Molecular Weight
852.902
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Brd4-IN-2
CAS Number2679925-55-2
PubChem CID156811864
IUPAC Name(4S)-1-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]ethoxy]acetyl]piperazin-1-yl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
Molecular FormulaC43H48N8O11
Molecular Weight852.9
XLogP2.1
Topological Polar Surface Area218
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Heavy Atom Count62
Formal Charge0
Complexity1710
SMILES
C[C@H]1CC2=CC(=C(C=C2C(=NN1C(=O)NC)C3=CC=C(C=C3)N4CCN(CC4)C(=O)COCCOCC(=O)NC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)OC)OC
InChI
InChI=1S/C43H48N8O11/c1-25-20-27-21-33(59-3)34(60-4)22-30(27)39(47-51(25)43(58)44-2)26-8-10-28(11-9-26)48-14-16-49(17-15-48)37(54)24-62-19-18-61-23-36(53)45-31-7-5-6-29-38(31)42(57)50(41(29)56)32-12-13-35(52)46-40(32)55/h5-11,21-22,25,32H,12-20,23-24H2,1-4H3,(H,44,58)(H,45,53)(H,46,52,55)/t25-,32?/m0/s1
InChIKey
QMWODUXCOTUXJT-HKIGIVDHSA-N
Chemical Structure
2D Structure
2D structure of Brd4-IN-2
CAS: 2679925-55-2
CID: 156811864
Formula: C43H48N8O11
MW: 852.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight852.9
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Exact Mass852.34425438
Monoisotopic Mass852.34425438
Topological Polar Surface Area218 Ų
Heavy Atom Count62
Formal Charge0
Complexity1710
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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Alternative Products

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HY-150613PARP1/BRD4-IN-2
HY-160557-01PLK1/BRD4-IN-2
T209911-01BRD4 degrader-2
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