General Information of the Compound
Compound ID
CP0248068
Compound Name
2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
    Show/Hide
Structure
Formula
C22H23ClN6O2
Molecular Weight
438.919
Canonical SMILES
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)N2CCOCC2)ncc1Cl
    Show/Hide
InChI
InChI=1S/C22H23ClN6O2/c1-24-21(30)17-4-2-3-5-19(17)27-20-18(23)14-25-22(28-20)26-15-6-8-16(9-7-15)29-10-12-31-13-11-29/h2-9,14H,10-13H2,1H3,(H,24,30)(H2,25,26,27,28)
    Show/Hide
InChIKey
TXKAUDBYYFLZJL-UHFFFAOYSA-N
Physicochemical Property
logP
3.8134
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
91.41
Hydrogen Bond Donor Count
3
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: 44526801
ChEMBL ID
CHEMBL545839
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: PT01427, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 270 nM
   TI
   LI
   LO
   TS
2
Ki = 25.68 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 270 nM
2 IC50 = 352 nM
3 Ki = 25.68 nM