General Information of the Compound
Compound ID
CP0567799
Compound Name
4-[3-[(2R)-2-(6-bromopyridin-2-yl)oxypropyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
    Show/Hide
Structure
Formula
C20H20BrN7O
Molecular Weight
454.332
Canonical SMILES
C[C@H](Cn1c(C)nc2ccc(nc12)-c1cc(N)nc(N)c1)Oc1cccc(Br)n1
    Show/Hide
InChI
InChI=1S/C20H20BrN7O/c1-11(29-19-5-3-4-16(21)26-19)10-28-12(2)24-15-7-6-14(25-20(15)28)13-8-17(22)27-18(23)9-13/h3-9,11H,10H2,1-2H3,(H4,22,23,27)/t11-/m1/s1
    Show/Hide
InChIKey
POSGRZQCKOTBHE-LLVKDONJSA-N
Physicochemical Property
logP
3.59112
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
117.76
Hydrogen Bond Donor Count
2
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 135336061
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: PT01592, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
IC50 = 44 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5 nM