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PLK1/BRD4-IN-2

CAT: 0804-HY-160557-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-160557-01Size: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-2 (compound 15) is a BI-2536 analog and dual inhibitor that targets both Polo-like kinase 1 (PLK1) and BRD4bromodomain (BRD4-BD1 IC50=28 nM, PLK1 IC50=40 nM).
CAS Number
2251709-89-2
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/plk1-brd4-in-2.html
Purity
98.92
Solubility
10 mM in DMSO|DMSO : 10 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
C[C@H]1N(C2CCCC2)C3=NC(NC4=C(C=C(C=C4)C(N5CCCCCC5)=O)OC)=NC=C3N(C1=O)C
Molecular Formula
C27H36N6O3
Molecular Weight
492.61
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.https://pubmed.ncbi.nlm.nih.gov/30125504/
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

Chemical Information

Plk1/brd4-IN-2
CAS Number2251709-89-2
PubChem CID171391380
IUPAC Name(7R)-2-[4-(azepane-1-carbonyl)-2-methoxyanilino]-8-cyclopentyl-5,7-dimethyl-7H-pteridin-6-one
Molecular FormulaC27H36N6O3
Molecular Weight492.6
XLogP4
Topological Polar Surface Area90.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity769
SMILES
C[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)N5CCCCCC5)OC)C
InChI
InChI=1S/C27H36N6O3/c1-18-25(34)31(2)22-17-28-27(30-24(22)33(18)20-10-6-7-11-20)29-21-13-12-19(16-23(21)36-3)26(35)32-14-8-4-5-9-15-32/h12-13,16-18,20H,4-11,14-15H2,1-3H3,(H,28,29,30)/t18-/m1/s1
InChIKey
WHCFLSAKSTZDQY-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Plk1/brd4-IN-2
CAS: 2251709-89-2
CID: 171391380
Formula: C27H36N6O3
MW: 492.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.6
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass492.28488903
Monoisotopic Mass492.28488903
Topological Polar Surface Area90.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity769
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

Related Products

CatalogName
HY-160558-01PLK1/BRD4-IN-3
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HY-143300-01BRD4-BD1-IN-2
HY-150613PARP1/BRD4-IN-2
HY-142705BRD4 D1-IN-2
HY-163639BRD4 degrader-2
HY-149948PROTAC BRD3/BRD4-L degrader-2
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Alternative Products

CatalogName
T87220-01PLK1/BRD4-IN-2
T64058-01PLK1/BRD4-IN-1
T209444-01PLK1/BRD4-IN-5
T87990-01PLK1/BRD4-IN-3
GTR19189468BRD4-IN-2
GTR19188572PLK1-IN-2
C8457-250BRD4-BD1-IN-2
T64192-01BRD4 D1-IN-2
GTR19186061-01PARP1/BRD4-IN-2
T209911-01BRD4 degrader-2

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