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BRD4-BD1/2-IN-1

CAT: 0804-HY-142674Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-142674Size:1 Each
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Description
BRD4-BD1/2-IN-1 is a potent BRD4 inhibitor with IC50s of [1].
CAS Number
1781219-19-9
UNSPSC
12352005
Target
Epigenetic Reader Domain
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/brd4-bd1-2-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=C(C(C3=CC4=C(C=C3OC5=CC=C(C=C5F)F)N=CN4)=CN1C)C=CN2
Molecular Formula
C21H14F2N4O2
Molecular Weight
392.36
References & Citations
[1]Bicyclic heterocycles as bet protein inhibitors. US20150148375A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Brd4-BD1/2-IN-1
CAS Number1781219-19-9
PubChem CID118093666
IUPAC Name4-[6-(2,4-difluorophenoxy)-3H-benzimidazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
Molecular FormulaC21H14F2N4O2
Molecular Weight392.4
XLogP3.1
Topological Polar Surface Area74
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity677
SMILES
CN1C=C(C2=C(C1=O)NC=C2)C3=CC4=C(C=C3OC5=C(C=C(C=C5)F)F)N=CN4
InChI
InChI=1S/C21H14F2N4O2/c1-27-9-14(12-4-5-24-20(12)21(27)28)13-7-16-17(26-10-25-16)8-19(13)29-18-3-2-11(22)6-15(18)23/h2-10,24H,1H3,(H,25,26)
InChIKey
RLVVUCKYPVPJIW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Brd4-BD1/2-IN-1
CAS: 1781219-19-9
CID: 118093666
Formula: C21H14F2N4O2
MW: 392.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.4
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass392.10848203
Monoisotopic Mass392.10848203
Topological Polar Surface Area74 Ų
Heavy Atom Count29
Formal Charge0
Complexity677
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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