General Information of the Compound
Compound ID
CP0673999
Compound Name
(R)-5-(Benzo[d]thiazol-2-yl)-2-morpholino-6-(piperidin-3-ylamino)pyrimidin-4(3H)-one
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Structure
Formula
C20H24N6O2S
Molecular Weight
412.519
Canonical SMILES
O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
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InChI
InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
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InChIKey
FWVSQXVRLKRCRX-CYBMUJFWSA-N
Physicochemical Property
logP
2.0471
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
95.17
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 135567025
ChEMBL ID
CHEMBL3622518
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: PT00821, Interleukin-1 receptor-associated kinase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000864 THP1-Xblue Homo sapiens (Human)  1
1
IC50 = 187 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 19 nM
2 IC50 = 1900 nM
3 IC50 = 4200 nM