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PI5P4K-β-IN-1

CAT: 0804-HY-149423Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149423Size:1 Each
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Description
PI5P4K-β-IN-1 (compound vs1) is a potent inhibitor of PI5P4K-β (IC50: 0.80 μM) [1].
CAS Number
332407-28-0
UNSPSC
12352005
Target
PI5P4K
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pi5p4k-β-in-1.html
Solubility
10 mM in DMSO
Smiles
ClC1=CC=C(COC2=CC=CC(/C=C3C(NC(NC4=CC=CC=C4)=N\3)=O)=C2)C(Cl)=C1
Molecular Formula
C23H17Cl2N3O2
Molecular Weight
438.31
References & Citations
[1]Wei L, et al. Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study. J Chem Inf Model. 2023 Aug 28;63 (16) :5341-5355..
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-anilino-4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1H-imidazol-5-one
CAS Number332407-28-0
PubChem CID135436016
IUPAC Name2-anilino-4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1H-imidazol-5-one
Molecular FormulaC23H17Cl2N3O2
Molecular Weight438.3
XLogP5.4
Topological Polar Surface Area62.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity663
SMILES
C1=CC=C(C=C1)NC2=NC(=CC3=CC(=CC=C3)OCC4=C(C=C(C=C4)Cl)Cl)C(=O)N2
InChI
InChI=1S/C23H17Cl2N3O2/c24-17-10-9-16(20(25)13-17)14-30-19-8-4-5-15(11-19)12-21-22(29)28-23(27-21)26-18-6-2-1-3-7-18/h1-13H,14H2,(H2,26,27,28,29)
InChIKey
NYIMWDWEKSPBAR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-anilino-4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-1H-imidazol-5-one
CAS: 332407-28-0
CID: 135436016
Formula: C23H17Cl2N3O2
MW: 438.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.3
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass437.0697822
Monoisotopic Mass437.0697822
Topological Polar Surface Area62.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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