General Information of the Compound
Compound ID
CP0463432
Compound Name
N-(4-methoxyphenyl)-2-phenylpyrido[2,3-d]pyrimidin-4-amine
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Structure
Formula
C20H16N4O
Molecular Weight
328.375
Canonical SMILES
COc1ccc(Nc2nc(nc3ncccc23)-c2ccccc2)cc1
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InChI
InChI=1S/C20H16N4O/c1-25-16-11-9-15(10-12-16)22-20-17-8-5-13-21-19(17)23-18(24-20)14-6-3-2-4-7-14/h2-13H,1H3,(H,21,22,23,24)
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InChIKey
NNIBESKDQBFDGM-UHFFFAOYSA-N
Physicochemical Property
logP
4.444
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
59.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 137650017
ChEMBL ID
CHEMBL4077346
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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  3
1
EC50 = 29.4 nM
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   LI
   LO
   TS
2
GI50 = 20.9 nM
   TI
   LI
   LO
   TS
3
IC50 = 238 nM
   TI
   LI
   LO
   TS