PKC-theta inhibitor

CAT: 1568-C12024-2mgSize: 2 mgDry Ice: NoHazardous: No

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CAT#:1568-C12024-2mgSize:2 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

736048-65-0

Target

PKC

Applications

Cytoskeletal Signaling

Smiles

C1CC (CCC1CN) CNC2=NC (=NC=C2[N+] (=O) [O-]) NCC3=CC=CC=C3OC (F) (F) F

Molecular Formula

C20H25F3N6O3

Additionnal Information

PKC-theta inhibitor (compound 20) inhibits PKC-θ with an IC50 of 18 nM.

Storage Conditions

3 years -20°C powder

Chemical Information

PKC-theta inhibitor

CAS Number	736048-65-0
PubChem CID	10253430
IUPAC Name	4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Molecular Formula	C20H25F3N6O3
Molecular Weight	454.4
XLogP	4.7
Topological Polar Surface Area	131
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	32
Formal Charge	0
Complexity	586

SMILES

C1CC(CCC1CN)CNC2=NC(=NC=C2[N+](=O)[O-])NCC3=CC=CC=C3OC(F)(F)F

InChI

InChI=1S/C20H25F3N6O3/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)

InChIKey

HKOWATVSFKRXRW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 736048-65-0

CID: 10253430

Formula: C20H25F3N6O3

MW: 454.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	454.4
XLogP3	4.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	454.19402317
Monoisotopic Mass	454.19402317
Topological Polar Surface Area	131 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	586
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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M20506-01	PKC-theta inhibitor (b)
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PKC-theta inhibitor

Chemical Information

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