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VTX-27

CAT: 0804-HY-112782-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112782-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VTX-27 is a selective protein kinase C θ (PKC θ) inhibitor, with Kis of 0.08 nM and 16 nM for PKC θ and PKC δ.
CAS Number
1321924-70-2
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
PKC
Type
Reference compound
Related Pathways
Epigenetics; TGF-beta/Smad
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/VTX-27.html
Purity
99.73
Solubility
DMSO : ≥ 100 mg/mL
Smiles
FC1=C(N=C(N2C[C@@](NCC2)([H])[C@](C)(O)C(C)C)C(Cl)=C1)C3=NNC4=NC=CC=C34
Molecular Formula
C20H24ClFN6O
Molecular Weight
418.90
Precautions
H302, H315, H319, H335
References & Citations
[1]Jimenez JM, et al. Design and optimization of selective protein kinase C θ (PKCθ) inhibitors for the treatment of autoimmune diseases. J Med Chem. 2013 Mar 14;56 (5) :1799-810.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PKCα; PKCδ; PKCθ

Chemical Information

(R)-2-((S)-4-(3-chloro-5-fluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CAS Number1321924-70-2
PubChem CID53354074
IUPAC Name(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
Molecular FormulaC20H24ClFN6O
Molecular Weight418.9
XLogP2.9
Topological Polar Surface Area90
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity573
SMILES
CC(C)[C@](C)([C@@H]1CN(CCN1)C2=C(C=C(C(=N2)C3=C4C=CC=NC4=NN3)F)Cl)O
InChI
InChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
InChIKey
HXWARSZQGAFXJM-MGPUTAFESA-N
Chemical Structure
2D Structure
2D structure of (R)-2-((S)-4-(3-chloro-5-fluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CAS: 1321924-70-2
CID: 53354074
Formula: C20H24ClFN6O
MW: 418.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.9
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass418.1684153
Monoisotopic Mass418.1684153
Topological Polar Surface Area90 Ų
Heavy Atom Count29
Formal Charge0
Complexity573
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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