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IBRD4-BD1

CAT: 0931-T73296-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T73296-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2839318-17-9
Target
Others, Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic, Others
Bioactivity
IBRD4-BD1 is a selective inhibitor of the BRD4 bromodomain, exhibiting inhibition activity with an IC50 value of 12 nM. It is utilized in the research of inflammation and oncology.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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