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Leucettinib-92

CAT: 0804-HY-155723-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-155723-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Leucettinib-92 (compound 92) is an inhibitor of DYRK/CLK kinase, The IC50s are 147 nM (CLK1), 39 nM (CLK2), 5.2 nM (CLK4), 0.8 μM (CLK3), 124 nM (DYRK1A), 204 nM (DYRK1B), 0.16 μM (DYRK2), respectively. 1.0 μM (DYRK3), 0.52 μM (DYRK4), 2.78 μM (GSK3) [1].
CAS Number
2732859-57-1
UNSPSC
12352005
Target
CDK; DYRK
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/leucettinib-92.html
Concentration
10mM
Purity
98.54
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(N1)/C(N=C1NC2(C3)C[C@H]4C[C@@H]3C[C@@H](C2)C4)=C/C5=CC=C(N=CS6)C6=C5
Molecular Formula
C21H22N4OS
Molecular Weight
378.49
References & Citations
[1]Deau E, et al. Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B. J Med Chem. 2023 Aug 10;66 (15) :10694-10714.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Leucettinib-92
CAS Number2732859-57-1
PubChem CID162346766
IUPAC Name(5Z)-2-(1-adamantylimino)-5-(1,3-benzothiazol-6-ylmethylidene)imidazolidin-4-one
Molecular FormulaC21H22N4OS
Molecular Weight378.5
XLogP4.3
Topological Polar Surface Area94.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity676
SMILES
C1C2CC3CC1CC(C2)(C3)N=C4N/C(=C\C5=CC6=C(C=C5)N=CS6)/C(=O)N4
InChI
InChI=1S/C21H22N4OS/c26-19-17(6-12-1-2-16-18(7-12)27-11-22-16)23-20(24-19)25-21-8-13-3-14(9-21)5-15(4-13)10-21/h1-2,6-7,11,13-15H,3-5,8-10H2,(H2,23,24,25,26)/b17-6-
InChIKey
HEVBCYZPXGZFGS-FMQZQXMHSA-N
Chemical Structure
2D Structure
2D structure of Leucettinib-92
CAS: 2732859-57-1
CID: 162346766
Formula: C21H22N4OS
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass378.15143251
Monoisotopic Mass378.15143251
Topological Polar Surface Area94.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity676
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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