General Information of the Compound
Compound ID
CP0550413
Compound Name
2-[5-[3-chloro-4-(1-pyridin-2-ylethylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
    Show/Hide
Formula
C23H22ClN5O
Molecular Weight
419.916
Canonical SMILES
CC(Nc1c(Cl)cnc2ccc(cc12)-c1cnc(nc1)C(C)(C)O)c1ccccn1
    Show/Hide
InChI
InChI=1S/C23H22ClN5O/c1-14(19-6-4-5-9-25-19)29-21-17-10-15(7-8-20(17)26-13-18(21)24)16-11-27-22(28-12-16)23(2,3)30/h4-14,30H,1-3H3,(H,26,29)
    Show/Hide
InChIKey
SLKZPRFZJOVYEX-UHFFFAOYSA-N
Physicochemical Property
logP
5.1407
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
83.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
30

"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
ChEMBL ID
CHEMBL4743885
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: PT02347, Tumor necrosis factor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000565 HEK-Blue CD40L Homo sapiens (Human)  1
1
IC50 > 25000 nM
   TI
   LI
   LO
   TS