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BRD4 Inhibitor-28

CAT: 0931-T78851-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T78851-01Size:25 mg
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CAS Number
2468960-80-5
Target
Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic
Bioactivity
BRD4 Inhibitor-28 (Compound 18), an orally active molecule, selectively inhibits the bromodomains of BRD4 (BRD4-BD1 and BRD4-BD2) with IC50 values of 15 and 55 nM, respectively. It also demonstrates inhibition of BRD2-BD1, BRD3-BD1, and BRDT-BD1 with IC50 values of 19, 25, and 68 nM, respectively. Furthermore, this compound exhibits anti-melanoma activity [1].
Smiles
C(N1C=2C=3N(C1=O)CCOC3C=C(C2)C=4C=C(C)C(=O)N(C)C4)C5=CC=CC=C5
Molecular Formula
C23H21N3O3
Molecular Weight
387.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BRD4 Inhibitor-28
CAS Number2468960-80-5
PubChem CID154675254
IUPAC Name3-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
Molecular FormulaC23H21N3O3
Molecular Weight387.4
XLogP2.2
Topological Polar Surface Area53.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity754
SMILES
CC1=CC(=CN(C1=O)C)C2=CC3=C4C(=C2)OCCN4C(=O)N3CC5=CC=CC=C5
InChI
InChI=1S/C23H21N3O3/c1-15-10-18(14-24(2)22(15)27)17-11-19-21-20(12-17)29-9-8-25(21)23(28)26(19)13-16-6-4-3-5-7-16/h3-7,10-12,14H,8-9,13H2,1-2H3
InChIKey
QTVSDAUHDJBCAA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BRD4 Inhibitor-28
CAS: 2468960-80-5
CID: 154675254
Formula: C23H21N3O3
MW: 387.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass387.15829154
Monoisotopic Mass387.15829154
Topological Polar Surface Area53.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity754
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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