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PIP5K1C-IN-1

CAT: 0804-HY-163476-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-163476-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PIP5K1C-IN-1 (Compound 30) is a potent PIP5K1C inhibitor, with an IC50 of 0.80 nM. PIP5K1C-IN-1 exhibits low total clearance in mice and high levels of kinase selectivity. PIP5K1C-IN-1 can be used for the research of cancer and chronic pain[1].
CAS Number
3060954-15-3
UNSPSC
12352005
Target
PI4P5K
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/pip5k1c-in-1.html
Purity
98.71
Solubility
10 mM in DMSO
Smiles
O=C(N1CC2=C(C31CCC3)C(C(N4)=CC5=C4C=C(Cl)C=C5)=NN2)NC6CC6
Molecular Formula
C20H20ClN5O
Molecular Weight
381.86
References & Citations
[1]Ochiai K, et al. Discovery of Novel Bicyclic Pyrazoles as Potent PIP5K1C Inhibitors. ACS Medicinal Chemistry Letters, 2024.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Pip5K1C-IN-1
CAS Number3060954-15-3
PubChem CID171391818
IUPAC Name3-(6-chloro-1H-indol-2-yl)-N-cyclopropylspiro[1,6-dihydropyrrolo[3,4-c]pyrazole-4,1'-cyclobutane]-5-carboxamide
Molecular FormulaC20H20ClN5O
Molecular Weight381.9
XLogP2.7
Topological Polar Surface Area76.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity623
SMILES
C1CC2(C1)C3=C(CN2C(=O)NC4CC4)NN=C3C5=CC6=C(N5)C=C(C=C6)Cl
InChI
InChI=1S/C20H20ClN5O/c21-12-3-2-11-8-15(23-14(11)9-12)18-17-16(24-25-18)10-26(20(17)6-1-7-20)19(27)22-13-4-5-13/h2-3,8-9,13,23H,1,4-7,10H2,(H,22,27)(H,24,25)
InChIKey
LLAWYVWENAOOFO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pip5K1C-IN-1
CAS: 3060954-15-3
CID: 171391818
Formula: C20H20ClN5O
MW: 381.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.9
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass381.1356380
Monoisotopic Mass381.1356380
Topological Polar Surface Area76.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity623
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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