General Information of the Compound
Compound ID
CP0906642
Compound Name
(R)-3-(1-(5-fluoro-2-methoxyphenyl)ethoxy)-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
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Structure
Formula
C18H19FN4O2
Molecular Weight
342.374
Canonical SMILES
COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c[nH]nc2C)cnc1N
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InChI
InChI=1S/C18H19FN4O2/c1-10-15(9-22-23-10)12-6-17(18(20)21-8-12)25-11(2)14-7-13(19)4-5-16(14)24-3/h4-9,11H,1-3H3,(H2,20,21)(H,22,23)/t11-/m1/s1
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InChIKey
DSEUYQRXYMKLJH-LLVKDONJSA-N
Physicochemical Property
logP
3.65002
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
86.05
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 76332882
ChEMBL ID
CHEMBL3128073
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: PT01203, ALK tyrosine kinase receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 69 nM
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