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PI5P4Ks-IN-3

CAT: 0804-HY-153529Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-153529Size:1 Each
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Description
PI5P4Ks-IN-3 (compound 30) is a covalent inhibitor of PI5P4K with IC50s of 1.34 μM (PI5P4Kα), and 9.9 μM (PI5P4Kβ), respectively. PI5P4Ks-IN-3 shows weak cellular activity[1].
CAS Number
2471969-07-8
UNSPSC
12352005
Target
PI5P4K
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pi5p4ks-in-3.html
Solubility
10 mM in DMSO
Smiles
CC(C=C1)=CC=C1N2C3=NC=NC(NC4=CC(NC(C5=CC=C(C=C5)NC(/C=C/CN(C)C)=O)=O)=CC=C4)=C3C=C2
Molecular Formula
C32H31N7O2
Molecular Weight
545.63
References & Citations
[1]Manz TD, et al. Structure-Activity Relationship Study of Covalent Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors. ACS Med Chem Lett. 2019 Nov 3;11 (3) :346-352.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PI5P4Ks-IN-3
CAS Number2471969-07-8
PubChem CID155513915
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]benzamide
Molecular FormulaC32H31N7O2
Molecular Weight545.6
XLogP4.8
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity881
SMILES
CC1=CC=C(C=C1)N2C=CC3=C(N=CN=C32)NC4=CC(=CC=C4)NC(=O)C5=CC=C(C=C5)NC(=O)/C=C/CN(C)C
InChI
InChI=1S/C32H31N7O2/c1-22-9-15-27(16-10-22)39-19-17-28-30(33-21-34-31(28)39)36-25-6-4-7-26(20-25)37-32(41)23-11-13-24(14-12-23)35-29(40)8-5-18-38(2)3/h4-17,19-21H,18H2,1-3H3,(H,35,40)(H,37,41)(H,33,34,36)/b8-5+
InChIKey
QSHQSGKUSRNJPU-VMPITWQZSA-N
Chemical Structure
2D Structure
2D structure of PI5P4Ks-IN-3
CAS: 2471969-07-8
CID: 155513915
Formula: C32H31N7O2
MW: 545.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.6
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass545.25392326
Monoisotopic Mass545.25392326
Topological Polar Surface Area104 Ų
Heavy Atom Count41
Formal Charge0
Complexity881
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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