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BRD4-BD1/2-IN-1

CAT: 0931-T61791-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61791-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1781219-19-9
Target
Others, Epigenetic Reader Domain
Related Pathways
Others, Chromatin/Epigenetic
Bioactivity
BRD4-BD1/2-IN-1 is a highly effective inhibitor of BRD4, targeting the BRD4 BD-1 and BD-2 domains with IC50 values of <100 nM each (US20150148375A1, compound 5) [1].
Smiles
O(C1=C(C=C2C(=C1)N=CN2)C=3C4=C(C(=O)N(C)C3)NC=C4)C5=C(F)C=C(F)C=C5
Molecular Formula
C21H14F2N4O2
Molecular Weight
392.36
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

CatalogName
MBS5804489BRD4-BD1/2-IN-1
MBS5806779BRD4-BD1-IN-2
MBS5804719BRD4-BD1-IN-1
MBS5806375BRD4-BD1/2-IN-2
GTR19263023-01BRD4-BD1/2-IN-3
GTR19261923-01BRD4-BD1-IN-3
31047BRD4 (BD1+BD2)
31040BRD4 (BD1), GST-tag
31042BRD4 (BD1), His-tag
31045BRD4 (BD1+BD2), His-tag

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