General Information of the Compound
Compound ID
CP0542658
Compound Name
4-[3-[(4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
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Structure
Formula
C19H17FN6
Molecular Weight
348.385
Canonical SMILES
Cc1nc2ccc(nc2n1Cc1ccc(F)cc1)-c1cc(N)nc(N)c1
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InChI
InChI=1S/C19H17FN6/c1-11-23-16-7-6-15(13-8-17(21)25-18(22)9-13)24-19(16)26(11)10-12-2-4-14(20)5-3-12/h2-9H,10H2,1H3,(H4,21,22,25)
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InChIKey
XKBACCJVCIHQMK-UHFFFAOYSA-N
Physicochemical Property
logP
3.15352
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
95.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 135335807
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 = 3000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 32 nM