General Information of the Compound
Compound ID
CP0513312
Compound Name
N-(3,4-difluorophenyl)-2-(3-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-amine
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Structure
Formula
C20H14F2N4O
Molecular Weight
364.355
Canonical SMILES
COc1cccc(c1)-c1nc(Nc2ccc(F)c(F)c2)c2cccnc2n1
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InChI
InChI=1S/C20H14F2N4O/c1-27-14-5-2-4-12(10-14)18-25-19-15(6-3-9-23-19)20(26-18)24-13-7-8-16(21)17(22)11-13/h2-11H,1H3,(H,23,24,25,26)
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InChIKey
IZBGCQHOOQPKTH-UHFFFAOYSA-N
Physicochemical Property
logP
4.7222
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
59.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 137634438
ChEMBL ID
CHEMBL4063711
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)  1
1
IC50 = 163 nM
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