General Information of the Compound
Compound ID
CP0550871
Compound Name
5,6-Diphenyl-7-thiophen-2-yl-pyrido[2,3-d]pyrimidin-4-ylamine
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Structure
Formula
C23H16N4S
Molecular Weight
380.476
Canonical SMILES
Nc1ncnc2nc(-c3cccs3)c(-c3ccccc3)c(-c3ccccc3)c12
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InChI
InChI=1S/C23H16N4S/c24-22-20-18(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)21(17-12-7-13-28-17)27-23(20)26-14-25-22/h1-14H,(H2,24,25,26,27)
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InChIKey
LLOYWJOZQUIAAS-UHFFFAOYSA-N
Physicochemical Property
logP
5.6695
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
64.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 11234357
SID: 16318265
ChEMBL ID
CHEMBL348712
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 = 49 nM
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