Products for Research Use Only
RegisterLogin

IBRD4-BD1 diTFA

CAT: 0931-T86699-02Size: 50 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T86699-02Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
2839318-20-4
Target
Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic
Bioactivity
IBRD4-BD1 diTFA is a selective BRD4 bromodomain inhibitor with an IC50 value of 12 nM. It can be used for research in inflammation and oncology [1].
Smiles
OC(C(F)(F)F)=O.FC(F)(F)C(C=C1)=CC=C1C(N=CN2C3CCNCC3)=C2C4=NC(OC5=CC(C(C)C)=CC=C5C)=NC=C4.OC(C(F)(F)F)=O
Molecular Formula
C33H32F9N5O5
Molecular Weight
749.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

iBRD4-BD1 (diTFA)
CAS Number2839318-20-4
PubChem CID169494549
IUPAC Name2-(2-methyl-5-propan-2-ylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
Molecular FormulaC33H32F9N5O5
Molecular Weight749.6
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count6
Heavy Atom Count52
Formal Charge0
Complexity824
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.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C29H30F3N5O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h4-9,12,15-18,23,33H,10-11,13-14H2,1-3H3;2*(H,6,7)
InChIKey
GUUBIJTYNCEMRN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of iBRD4-BD1 (diTFA)
CAS: 2839318-20-4
CID: 169494549
Formula: C33H32F9N5O5
MW: 749.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight749.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count6
Exact Mass749.22597260
Monoisotopic Mass749.22597260
Topological Polar Surface Area139 Ų
Heavy Atom Count52
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

Related Products

CatalogName
T73296-01IBRD4-BD1
T200552-01Adhesamine diTFA
TP1127-01Nemifitide diTFA
T81949-01Lanreotide diTFA
T84889BIBO3304 diTFA
T200709-01NOX2-IN-2 diTFA
T88486-01Philanthotoxin 74 diTFA
T69506-01DBRD4-BD1
T11330-01FTI-2148 diTFA
T209282-01BRD4-BD1-IN-3

Alternative Products

CatalogName
HY-151594A-01IBRD4-BD1 (diTFA)
GTR19235123-01IBRD4-BD1 diTFA
BA4739-5iBRD4-BD1
A24428-100IBRD4-BD1 100mg
A24428-50IBRD4-BD1 50mg
A24428-10IBRD4-BD1 10mg
A24428-5IBRD4-BD1 5mg
HY-122672A-01Adhesamine (diTFA)
MBS5801523Nemifitide diTFA
GTR19034901-01Lanreotide diTFA

Popular Products