General Information of the Compound
Compound ID
CP0060224
Compound Name
4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[2-(2-methylpyridin-3-yl)oxyethylamino]pyridine-3-carbonitrile
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Structure
Formula
C19H21N7O
Molecular Weight
363.425
Canonical SMILES
Cc1cc(Nc2cc(C)c(C#N)c(NCCOc3cccnc3C)n2)n[nH]1
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InChI
InChI=1S/C19H21N7O/c1-12-9-17(23-18-10-13(2)25-26-18)24-19(15(12)11-20)22-7-8-27-16-5-4-6-21-14(16)3/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26)
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InChIKey
VQBZFHKHISYRMO-UHFFFAOYSA-N
Physicochemical Property
logP
3.23114
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
111.54
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
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: 67097557
ChEMBL ID
CHEMBL3937431
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: PT00980, Aurora kinase A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 4 nM
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