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DBRD4-BD1

CAT: 0013-GTR19210507-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210507-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DBRD4-BD1 is a selective BRD4 bromodomain degrader (DC50 = 280 nM) that uniquely upregulates BRD2/3, distinguishing it from pan-BET degraders. Its selectivity facilitates precise BRD4 biology studies in vitro and enables the design of novel heterobifunctional probes for targeted protein degradation research.
CAS Number
2839318-19-1
Field of Research
Epigenetics & Chromatin, Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
O (C=1N=C (C2=C (N=CN2C3CCN (CCOCCOCCNC (COC4=C5C (C (=O) N (C5=O) C6C (=O) NC (=O) CC6) =CC=C4) =O) CC3) C7=CC=C (C (F) (F) F) C=C7) C=CN1) C8=CC (C (C) C) =CC=C8C
Molecular Formula
C50H53F3N8O9
Molecular Weight
967
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

dBRD4-BD1
CAS Number2839318-19-1
PubChem CID165437254
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[2-[2-[2-[4-[5-[2-(2-methyl-5-propan-2-ylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]acetamide
Molecular FormulaC50H53F3N8O9
Molecular Weight967.0
XLogP5.3
Topological Polar Surface Area196
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count19
Heavy Atom Count70
Formal Charge0
Complexity1780
SMILES
CC1=C(C=C(C=C1)C(C)C)OC2=NC=CC(=N2)C3=C(N=CN3C4CCN(CC4)CCOCCOCCNC(=O)COC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)C8=CC=C(C=C8)C(F)(F)F
InChI
InChI=1S/C50H53F3N8O9/c1-30(2)33-8-7-31(3)40(27-33)70-49-55-18-15-37(57-49)45-44(32-9-11-34(12-10-32)50(51,52)53)56-29-60(45)35-16-20-59(21-17-35)22-24-68-26-25-67-23-19-54-42(63)28-69-39-6-4-5-36-43(39)48(66)61(47(36)65)38-13-14-41(62)58-46(38)64/h4-12,15,18,27,29-30,35,38H,13-14,16-17,19-26,28H2,1-3H3,(H,54,63)(H,58,62,64)
InChIKey
JNAQDGFRVGMPDL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of dBRD4-BD1
CAS: 2839318-19-1
CID: 165437254
Formula: C50H53F3N8O9
MW: 967.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight967.0
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count19
Exact Mass966.38875978
Monoisotopic Mass966.38875978
Topological Polar Surface Area196 Ų
Heavy Atom Count70
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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