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JH-XIV-68-3

CAT: 0013-GTR19185794-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185794-01Size:25 mg
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Description
JH-XIV-68-3 is a macrocyclic compound functioning as a selective biochemical and cellular inhibitor of DYRK1A and DYRK1B kinases. It demonstrates antitumor activity in head and neck squamous cell carcinoma (HNSCC) models, supporting its use as a research tool for studying DYRK family biology in oncology.
CAS Number
2426628-52-4
Field of Research
Cell Biology, Signal Transduction
Smiles
C (#N) C1=C2C (=NN1C) N (C) C (=O) CCCN3C=C (C=4C5=CC2=CN=C5NC4) C (C (F) (F) F) =N3
Molecular Formula
C21H17F3N8O
Molecular Weight
454.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

JH-Xiv-68-3
CAS Number2426628-52-4
PubChem CID153594879
IUPAC Name10,13-dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,12,13,18,20-heptazapentacyclo[14.5.2.12,5.011,15.019,22]tetracosa-1(21),2(24),3,11,14,16(23),17,19(22)-octaene-14-carbonitrile
Molecular FormulaC21H17F3N8O
Molecular Weight454.4
XLogP1.9
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count33
Formal Charge0
Complexity817
SMILES
CN1C(=O)CCCN2C=C(C3=CNC4=C3C=C(C=N4)C5=C(N(N=C51)C)C#N)C(=N2)C(F)(F)F
InChI
InChI=1S/C21H17F3N8O/c1-30-16(33)4-3-5-32-10-14(18(28-32)21(22,23)24)13-9-27-19-12(13)6-11(8-26-19)17-15(7-25)31(2)29-20(17)30/h6,8-10H,3-5H2,1-2H3,(H,26,27)
InChIKey
OUWNBPQKRZSLKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of JH-Xiv-68-3
CAS: 2426628-52-4
CID: 153594879
Formula: C21H17F3N8O
MW: 454.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.4
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass454.14774168
Monoisotopic Mass454.14774168
Topological Polar Surface Area108 Ų
Heavy Atom Count33
Formal Charge0
Complexity817
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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