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IBRD4-BD1

CAT: 0013-GTR19212239-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212239-03Size:100 mg
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Description
IBRD4-BD1 is a potent and selective BRD4 bromodomain inhibitor with an IC50 of 12 nM. It is a valuable chemical probe for studying epigenetic mechanisms in cancer and inflammatory disease research, demonstrating utility in both cellular and animal models.
CAS Number
2839318-17-9
Field of Research
Epigenetics & Chromatin, Immunology & Inflammation
Smiles
O (C=1N=C (C2=C (N=CN2C3CCNCC3) C4=CC=C (C (F) (F) F) C=C4) C=CN1) C5=CC (C (C) C) =CC=C5C
Molecular Formula
C29H30F3N5O
Molecular Weight
521.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

iBRD4-BD1
CAS Number2839318-17-9
PubChem CID165413187
IUPAC Name2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
Molecular FormulaC29H30F3N5O
Molecular Weight521.6
XLogP5.9
Topological Polar Surface Area64.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity740
SMILES
CC1=C(C=C(C=C1)C(C)C)OC2=NC=CC(=N2)C3=C(N=CN3C4CCNCC4)C5=CC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C29H30F3N5O/c1-18(2)21-5-4-19(3)25(16-21)38-28-34-15-12-24(36-28)27-26(20-6-8-22(9-7-20)29(30,31)32)35-17-37(27)23-10-13-33-14-11-23/h4-9,12,15-18,23,33H,10-11,13-14H2,1-3H3
InChIKey
ULDFEUPLPPWJDA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of iBRD4-BD1
CAS: 2839318-17-9
CID: 165413187
Formula: C29H30F3N5O
MW: 521.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.6
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass521.24024508
Monoisotopic Mass521.24024508
Topological Polar Surface Area64.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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