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Dyrk1A-IN-1

CAT: 0804-HY-139830Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-139830Size:1 Each
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Description
Dyrk1A-IN-1 is a triple inhibitor of Dyrk1A kinase activity (IC50 = 119 nM) and the aggregation of tau and α-syn oligomers.
CAS Number
2858696-72-5
UNSPSC
12352005
Target
DYRK
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/dyrk1a-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=NC2=C(C=C(O)C=C2)S1)NC3=CC=C(C(NCCC4=CC=CC=C4)=O)C=C3
Molecular Formula
C23H20N4O3S
Molecular Weight
432.49
References & Citations
[1]Aboushady Y, et al. Discovery of Hydroxybenzothiazole Urea Compounds as Multitargeted Agents Suppressing Major Cytotoxic Mechanisms in Neurodegenerative Diseases. ACS Chem Neurosci. 2021 Nov 17;12 (22) :4302-4318.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
DYRK1

Chemical Information

Dyrk1A-IN-1
CAS Number2858696-72-5
PubChem CID163198527
IUPAC Name4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]-N-(2-phenylethyl)benzamide
Molecular FormulaC23H20N4O3S
Molecular Weight432.5
XLogP4.2
Topological Polar Surface Area132
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity608
SMILES
C1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)NC(=O)NC3=NC4=C(S3)C=C(C=C4)O
InChI
InChI=1S/C23H20N4O3S/c28-18-10-11-19-20(14-18)31-23(26-19)27-22(30)25-17-8-6-16(7-9-17)21(29)24-13-12-15-4-2-1-3-5-15/h1-11,14,28H,12-13H2,(H,24,29)(H2,25,26,27,30)
InChIKey
XZJPRBJKJQGQEY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dyrk1A-IN-1
CAS: 2858696-72-5
CID: 163198527
Formula: C23H20N4O3S
MW: 432.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.5
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass432.12561169
Monoisotopic Mass432.12561169
Topological Polar Surface Area132 Ų
Heavy Atom Count31
Formal Charge0
Complexity608
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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