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AS2521780

CAT: 0013-GTR19204017-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204017-02Size:50 mg
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Description
AS2521780 is a potent and selective small molecule inhibitor of protein kinase C-theta (PKCθ), exhibiting an IC50 of 0.48 nM. This compound is a valuable research tool for studying T-cell activation and immune signaling pathways in both cellular and animal models of inflammation and autoimmunity.
CAS Number
1214726-89-2
Field of Research
Epigenetics & Chromatin, Signal Transduction
Smiles
C (NC=1C (C#N) =CN=C (NCC2=C (SC) N=CC=C2) N1) C34C[C@@]5 ([C@@H] (NC[C@@H]6CC[C@@H] (O) CC6) [C@] (C3) (CC (C4) C5) [H]) [H]
Molecular Formula
C30H41N7OS
Molecular Weight
547.76
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CAS Number1214726-89-2
PubChem CID76760767
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
Molecular FormulaC30H41N7OS
Molecular Weight547.8
XLogP4.8
Topological Polar Surface Area144
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity843
SMILES
CSC1=C(C=CC=N1)CNC2=NC=C(C(=N2)NCC34CC5CC(C3)C(C(C5)C4)NCC6CCC(CC6)O)C#N
InChI
InChI=1S/C30H41N7OS/c1-39-28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)
InChIKey
YMYFRDZTZVZUPF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CAS: 1214726-89-2
CID: 76760767
Formula: C30H41N7OS
MW: 547.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.8
XLogP34.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass547.30933013
Monoisotopic Mass547.30933013
Topological Polar Surface Area144 Ų
Heavy Atom Count39
Formal Charge0
Complexity843
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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M10801-01AS2521780
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A21581-10AS2521780 10mg
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A21581-50AS2521780 50mg
A21581-1AS2521780 1mg

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