General Information of the Compound
Compound ID
CP0276237
Compound Name
N-[3-[[5-cyclopropyl-2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
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Structure
Formula
C24H36N8O2
Molecular Weight
468.606
Canonical SMILES
O=C(NCCCNc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1C1CC1)C1CCC1
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InChI
InChI=1S/C24H36N8O2/c33-23(19-3-1-4-19)26-8-2-7-25-22-21(18-5-6-18)16-27-24(30-22)29-20-15-28-32(17-20)10-9-31-11-13-34-14-12-31/h15-19H,1-14H2,(H,26,33)(H2,25,27,29,30)
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InChIKey
OOXCKYWNRURMMA-UHFFFAOYSA-N
Physicochemical Property
logP
2.3446
Rotatable Bonds
12
Heavy Atom Count
34
Polar Areas
109.23
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
34

"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: 44465027
SID: 85744478
ChEMBL ID
CHEMBL2207215
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 = 9000 nM
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