General Information of the Compound
Compound ID
CP0385638
Compound Name
6-chloro-2-(2,5-difluoro-4-methoxyphenyl)-N-(piperidin-4-ylmethyl)-1H-imidazo[4,5-b]pyridin-7-amine
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Structure
Formula
C19H20ClF2N5O
Molecular Weight
407.852
Canonical SMILES
COc1cc(F)c(cc1F)-c1nc2c(NCC3CCNCC3)c(Cl)cnc2[nH]1
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InChI
InChI=1S/C19H20ClF2N5O/c1-28-15-7-13(21)11(6-14(15)22)18-26-17-16(12(20)9-25-19(17)27-18)24-8-10-2-4-23-5-3-10/h6-7,9-10,23H,2-5,8H2,1H3,(H2,24,25,26,27)
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InChIKey
VIOYOVMECMDXFG-UHFFFAOYSA-N
Physicochemical Property
logP
3.9766
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
74.86
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 127038947
ChEMBL ID
CHEMBL3747077
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 = 71 nM
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