General Information of the Compound
Compound ID
CP0086179
Compound Name
[5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone
    Show/Hide
Structure
Formula
C19H21ClF3N5O3
Molecular Weight
459.856
Canonical SMILES
CCNc1nc(Nc2cc(OC)c(cc2Cl)C(=O)N2CCOCC2)ncc1C(F)(F)F
    Show/Hide
InChI
InChI=1S/C19H21ClF3N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-15(30-2)11(8-13(14)20)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
    Show/Hide
InChIKey
LGBCWOJYVPMCOV-UHFFFAOYSA-N
Physicochemical Property
logP
3.8052
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
88.61
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
31

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 58539246
SID: 163502014
ChEMBL ID
CHEMBL2178127
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: PT01378, Leucine-rich repeat serine/threonine-protein kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 27 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3 nM
2 Ki = 3.4 nM