General Information of the Compound
Compound ID
CP0409083
Compound Name
6-chloro-2-(4-methoxy-2-methylphenyl)-N-(piperidin-4-ylmethyl)-1H-imidazo[4,5-b]pyridin-7-amine
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Structure
Formula
C20H24ClN5O
Molecular Weight
385.899
Canonical SMILES
COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(C)c1
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InChI
InChI=1S/C20H24ClN5O/c1-12-9-14(27-2)3-4-15(12)19-25-18-17(16(21)11-24-20(18)26-19)23-10-13-5-7-22-8-6-13/h3-4,9,11,13,22H,5-8,10H2,1-2H3,(H2,23,24,25,26)
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InChIKey
CKAVJHQWDXVBDG-UHFFFAOYSA-N
Physicochemical Property
logP
4.00682
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
74.86
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 127040993
ChEMBL ID
CHEMBL3746766
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: PT01659, Tyrosine-protein kinase JAK1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000157 NCI-H1975 Homo sapiens (Human)  1
1
IC50 = 37 nM
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