General Information of the Compound
Compound ID
CP0198332
Compound Name
5-(3-Bromo-phenyl)-7-(6-dimethylamino-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
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Structure
Formula
C20H17BrN6
Molecular Weight
421.302
Canonical SMILES
CN(C)c1ccc(cn1)-c1cc(-c2cccc(Br)c2)c2c(N)ncnc2n1
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InChI
InChI=1S/C20H17BrN6/c1-27(2)17-7-6-13(10-23-17)16-9-15(12-4-3-5-14(21)8-12)18-19(22)24-11-25-20(18)26-16/h3-11H,1-2H3,(H2,22,24,25,26)
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InChIKey
ZKMZZIXDNQFKGJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.1645
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
80.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 10895093
SID: 15942578
ChEMBL ID
CHEMBL68748
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: PT01274, Adenosine kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32 Homo sapiens (Human)  1
1
IC50 = 32 nM
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