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PLK1-IN-5

CAT: 0804-HY-148974Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-148974Size:1 Each
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Description
PLK1-IN-5 is a potent PLK1 inhibitor with an IC50 of [1].
CAS Number
1001343-34-5
UNSPSC
12352005
Target
Polo-like Kinase (PLK)
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/plk1-in-5.html
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC=C(C(OC)=C1)NC2=NC=C3C(N(C4CCCC4)C(CC(N3C)=O)C)=N2)NC5CCN(CC5)C
Molecular Formula
C28H39N7O3
Molecular Weight
521.65
References & Citations
[1]Jianping Cai, et al. Substituted pyrimidodiazepines useful as plk1 inhibitors. WO2008113711A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PLK1

Chemical Information

4-[(9-cyclopentyl-5,8-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide

4-[(9-cyclopentyl-5,8-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide is a pyrimidodiazepine.

CAS Number1001343-34-5
PubChem CID46843648
IUPAC Name4-[(9-cyclopentyl-5,8-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Molecular FormulaC28H39N7O3
Molecular Weight521.7
XLogP3.1
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity816
SMILES
CC1CC(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C
InChI
InChI=1S/C28H39N7O3/c1-18-15-25(36)34(3)23-17-29-28(32-26(23)35(18)21-7-5-6-8-21)31-22-10-9-19(16-24(22)38-4)27(37)30-20-11-13-33(2)14-12-20/h9-10,16-18,20-21H,5-8,11-15H2,1-4H3,(H,30,37)(H,29,31,32)
InChIKey
KZLQLABUFJNPSZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(9-cyclopentyl-5,8-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidinyl)benzamide
CAS: 1001343-34-5
CID: 46843648
Formula: C28H39N7O3
MW: 521.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.7
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass521.31143813
Monoisotopic Mass521.31143813
Topological Polar Surface Area103 Ų
Heavy Atom Count38
Formal Charge0
Complexity816
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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