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GAK inhibitor 2

CAT: 0804-HY-147761-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147761-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
GAK inhibitor 2 (Compound 14g) is a potent cyclin G-associated kinase (GAK) inhibitor with an IC50 of 0.024 μM. GAK inhibitor 2 shows antiviral activity with an EC50 of 1.049 μM against dengue virus (DENV) [1].
CAS Number
2396706-31-1
UNSPSC
12352005
Target
Antibiotic; Dengue Virus; Flavivirus
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/gak-inhibitor-2.html
Concentration
10mM
Purity
98.58
Solubility
DMSO : 33.33 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
COC1=CC=C(C2=NC3=C(N4C[C@@H](C)O[C@@H](C)C4)SN=C3C=C2)C=C1OC
Molecular Formula
C20H23N3O3S
Molecular Weight
385.48
References & Citations
[1]Martinez-Gualda B, et al. Structure-activity relationship study of the pyridine moiety of isothiazolo[4,3-b]pyridines as antiviral agents targeting cyclin G-associated kinase. Bioorg Med Chem. 2020 Jan 1;28 (1) :115188.
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

GAK inhibitor 2
CAS Number2396706-31-1
PubChem CID156016676
IUPAC Name(2R,6S)-4-[5-(3,4-dimethoxyphenyl)-[1,2]thiazolo[4,3-b]pyridin-3-yl]-2,6-dimethylmorpholine
Molecular FormulaC20H23N3O3S
Molecular Weight385.5
XLogP3.9
Topological Polar Surface Area85
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity489
SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=C3C(=NS2)C=CC(=N3)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C20H23N3O3S/c1-12-10-23(11-13(2)26-12)20-19-16(22-27-20)7-6-15(21-19)14-5-8-17(24-3)18(9-14)25-4/h5-9,12-13H,10-11H2,1-4H3/t12-,13+
InChIKey
BVEGTKGHXUUTRR-BETUJISGSA-N
Chemical Structure
2D Structure
2D structure of GAK inhibitor 2
CAS: 2396706-31-1
CID: 156016676
Formula: C20H23N3O3S
MW: 385.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.5
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass385.14601278
Monoisotopic Mass385.14601278
Topological Polar Surface Area85 Ų
Heavy Atom Count27
Formal Charge0
Complexity489
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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