IBRD4-BD1 diTFA

CAT: 0013-GTR19235123-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19235123-01Size:10 mg

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Description

IBRD4-BD1 diTFA is a potent and selective BRD4 bromodomain inhibitor (IC50 = 12 nM) . It is a valuable chemical probe for studying BRD4 function in oncology and inflammatory disease research, applicable in both in vitro and in vivo experimental models.

CAS Number

2839318-20-4

Field of Research

Epigenetics & Chromatin, Immunology & Inflammation

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

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

iBRD4-BD1 (diTFA)

CAS Number	2839318-20-4
PubChem CID	169494549
IUPAC Name	2-(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 Formula	C33H32F9N5O5
Molecular Weight	749.6
Topological Polar Surface Area	139
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	6
Heavy Atom Count	52
Formal Charge	0
Complexity	824

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

CAS: 2839318-20-4

CID: 169494549

Formula: C33H32F9N5O5

MW: 749.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	749.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	6
Exact Mass	749.22597260
Monoisotopic Mass	749.22597260
Topological Polar Surface Area	139 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	824
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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IBRD4-BD1 diTFA

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