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TTBK1/2-IN-3

CAT: 0804-HY-172544Size: 1 EachDry Ice: NoHazardous: No
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Description
TTBK1/2-IN-3 (compound 10) is a potent Tau tubulin kinase 1 (TTBK1) and TTBK2 inhibitor with IC50s of 579 nM and 258 nM, respectively. TTBK1/2-IN-3 reduces the expression of primary cilia on the surface of human induced pluripotent stem cells (iPSCs) [1].
CAS Number
2857982-34-2
UNSPSC
12352005
Target
Tau Protein
Related Pathways
Neuronal Signaling
Field of Research
Neurological Disease
Smiles
CC(CC)(O)C#CC1=CC2=C(NC3=C2C4=C(C=NC(N)=N4)CCC3)C=C1
Molecular Formula
C21H22N4O
Molecular Weight
346.43
References & Citations
[1]Bashore FM, et al. Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis. Sci Rep. 2023 Apr 14;13 (1) :6118.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-(4-Amino-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methylpent-1-yn-3-ol
CAS Number2857982-34-2
PubChem CID177823076
IUPAC Name1-(4-amino-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methylpent-1-yn-3-ol
Molecular FormulaC21H22N4O
Molecular Weight346.4
XLogP3
Topological Polar Surface Area87.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity583
SMILES
CCC(C)(C#CC1=CC2=C(C=C1)NC3=C2C4=NC(=NC=C4CCC3)N)O
InChI
InChI=1S/C21H22N4O/c1-3-21(2,26)10-9-13-7-8-16-15(11-13)18-17(24-16)6-4-5-14-12-23-20(22)25-19(14)18/h7-8,11-12,24,26H,3-6H2,1-2H3,(H2,22,23,25)
InChIKey
ALQLTPNCVCECNJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-Amino-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methylpent-1-yn-3-ol
CAS: 2857982-34-2
CID: 177823076
Formula: C21H22N4O
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass346.17936134
Monoisotopic Mass346.17936134
Topological Polar Surface Area87.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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