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PLK1/BRD4-IN-3

CAT: 0804-HY-160558-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-160558-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PLK1/BRD4-IN-3 (Compound 21) is a selective dual inhibitor for bromodomain 4 (BRD4) and polo-like kinase 1 (PLK1) . PLK1/BRD4-IN-3 inhibits BRD4-BD1, PLK1 and BRDT-BD1, with IC50s of 0.059, 0.127 and 0.245 μM, respectively[1].
CAS Number
2251709-91-6
UNSPSC
12352005
Target
Epigenetic Reader Domain; Polo-like Kinase (PLK)
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/plk1-brd4-in-3.html
Purity
99.66
Solubility
DMSO : 16.67 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1[C@H](C)N(C2CCCC2)C3=NC(NC4=CC=C(C(NC5CCN(C)CC5)=O)C=C4OC6CCCC6)=NC=C3N1C
Molecular Formula
C31H43N7O3
Molecular Weight
561.72
References & Citations
[1]Liu S, et al., Structure-Guided Design and Development of Potent and Selective Dual Bromodomain 4 (BRD4) /Polo-like Kinase 1 (PLK1) Inhibitors. J Med Chem. 2018 Sep 13;61 (17) :7785-7795.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD4; BRDT; PLK1

Chemical Information

Plk1/brd4-IN-3
CAS Number2251709-91-6
PubChem CID145976646
IUPAC Name4-[[(7S)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide
Molecular FormulaC31H43N7O3
Molecular Weight561.7
XLogP4.5
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity902
SMILES
C[C@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC6CCCC6)C
InChI
InChI=1S/C31H43N7O3/c1-20-30(40)37(3)26-19-32-31(35-28(26)38(20)23-8-4-5-9-23)34-25-13-12-21(18-27(25)41-24-10-6-7-11-24)29(39)33-22-14-16-36(2)17-15-22/h12-13,18-20,22-24H,4-11,14-17H2,1-3H3,(H,33,39)(H,32,34,35)/t20-/m0/s1
InChIKey
HTPNGOWITIWAHM-FQEVSTJZSA-N
Chemical Structure
2D Structure
2D structure of Plk1/brd4-IN-3
CAS: 2251709-91-6
CID: 145976646
Formula: C31H43N7O3
MW: 561.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight561.7
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass561.34273826
Monoisotopic Mass561.34273826
Topological Polar Surface Area103 Ų
Heavy Atom Count41
Formal Charge0
Complexity902
Isotope Atom Count0
Defined Atom Stereocenter Count1
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

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T87990-01PLK1/BRD4-IN-3
T87220-01PLK1/BRD4-IN-2
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T30580-01BRD4-Kinases-IN-3
GTR19238712-01PARP1/BRD4-IN-3
GTR19261923-01BRD4-BD1-IN-3
GTR19274866-01BRD4 D1-IN-3
T89841-01PROTAC BRD4 ligand-3
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