General Information of the Compound
Compound ID
CP0518331
Compound Name
5-(3-Chloro-phenyl)-6-(4-dimethylamino-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
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Structure
Formula
C30H28ClN7O
Molecular Weight
538.055
Canonical SMILES
CN(C)c1ccc(cc1)-c1c(nc2ncnc(N)c2c1-c1cccc(Cl)c1)-c1ccc(nc1)N1CCOCC1
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InChI
InChI=1S/C30H28ClN7O/c1-37(2)23-9-6-19(7-10-23)26-25(20-4-3-5-22(31)16-20)27-29(32)34-18-35-30(27)36-28(26)21-8-11-24(33-17-21)38-12-14-39-15-13-38/h3-11,16-18H,12-15H2,1-2H3,(H2,32,34,35,36)
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InChIKey
FSUIELSZKJWCIR-UHFFFAOYSA-N
Physicochemical Property
logP
5.559
Rotatable Bonds
5
Heavy Atom Count
39
Polar Areas
93.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
39

"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: 11249663
SID: 16334355
ChEMBL ID
CHEMBL358714
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 = 130 nM
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