General Information of the Compound
Compound ID
CP0573320
Compound Name
2-[4-[2-(diethylamino)ethoxy]anilino]-6-(4-hydroxyphenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
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Structure
Formula
C26H29N5O3
Molecular Weight
459.55
Canonical SMILES
CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccc(O)cc4)c(=O)n(C)c3n2)cc1
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InChI
InChI=1S/C26H29N5O3/c1-4-31(5-2)14-15-34-22-12-8-20(9-13-22)28-26-27-17-19-16-23(18-6-10-21(32)11-7-18)25(33)30(3)24(19)29-26/h6-13,16-17,32H,4-5,14-15H2,1-3H3,(H,27,28,29)
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InChIKey
CWORZSMRYNSMCN-UHFFFAOYSA-N
Physicochemical Property
logP
4.1653
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
92.51
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 135382292
ChEMBL ID
CHEMBL4870434
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: PT03970, Nucleotide-binding oligomerization domain-containing protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000204 HEK-Blue hNOD2 Homo sapiens (Human)  1
1
IC50 = 5 nM
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