General Information of the Compound
Compound ID
CP0260333
Compound Name
N-[3-[[5-cyclopropyl-2-[(6-morpholin-4-ylpyridin-3-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
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Structure
Formula
C24H33N7O2
Molecular Weight
451.575
Canonical SMILES
O=C(NCCCNc1nc(Nc2ccc(nc2)N2CCOCC2)ncc1C1CC1)C1CCC1
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InChI
InChI=1S/C24H33N7O2/c32-23(18-3-1-4-18)26-10-2-9-25-22-20(17-5-6-17)16-28-24(30-22)29-19-7-8-21(27-15-19)31-11-13-33-14-12-31/h7-8,15-18H,1-6,9-14H2,(H,26,32)(H2,25,28,29,30)
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InChIKey
OGBCWLLWFKPBKH-UHFFFAOYSA-N
Physicochemical Property
logP
3.0475
Rotatable Bonds
10
Heavy Atom Count
33
Polar Areas
104.3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 59225285
SID: 163479490
ChEMBL ID
CHEMBL2207201
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06227, Serine/threonine-protein kinase TBK1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 490 nM
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