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BRD4 Inhibitor-23

CAT: 0804-HY-147573Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-147573Size:1 Each
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Description
BRD4 Inhibitor-23 is a potent and orally active BRD4 inhibitor with IC50s of 6.21 nM and 1.44 nM for BRD4 BD-1 and BRD4 BD-2, respectively (WO2022033542A1; Example 1) [1].
CAS Number
2760307-53-5
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-inhibitor-23.html
Solubility
10 mM in DMSO
Smiles
CCS(=O)(CC1=CC(N2C=C(C3=C2C=CNC3=O)C)=C(N=C1)OC4=C(C=C(C=C4)F)F)=O
Molecular Formula
C22H19F2N3O4S
Molecular Weight
459.47
References & Citations
[1]Chunli Shen, et al. 5-membered heteroaromatic pyridone compounds and application thereof. WO2022033542A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BRD4 Inhibitor-23
CAS Number2760307-53-5
PubChem CID163408907
IUPAC Name1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)-3-pyridinyl]-3-methyl-5H-pyrrolo[3,2-c]pyridin-4-one
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.5
XLogP2.7
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity820
SMILES
CCS(=O)(=O)CC1=CC(=C(N=C1)OC2=C(C=C(C=C2)F)F)N3C=C(C4=C3C=CNC4=O)C
InChI
InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)12-14-8-18(27-11-13(2)20-17(27)6-7-25-21(20)28)22(26-10-14)31-19-5-4-15(23)9-16(19)24/h4-11H,3,12H2,1-2H3,(H,25,28)
InChIKey
XJYPAGQKIHIXCO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BRD4 Inhibitor-23
CAS: 2760307-53-5
CID: 163408907
Formula: C22H19F2N3O4S
MW: 459.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass459.10643359
Monoisotopic Mass459.10643359
Topological Polar Surface Area98.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity820
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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