General Information of the Compound
Compound ID
CP0214563
Compound Name
4-N-(3-bromophenyl)-7-N,7-N-dimethylpyrido[4,3-d]pyrimidine-4,7-diamine
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Structure
Formula
C15H14BrN5
Molecular Weight
344.216
Canonical SMILES
CN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1
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InChI
InChI=1S/C15H14BrN5/c1-21(2)14-7-13-12(8-17-14)15(19-9-18-13)20-11-5-3-4-10(16)6-11/h3-9H,1-2H3,(H,18,19,20)
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InChIKey
FKFFXIBNVYSRTJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.5969
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
53.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 5328253
SID: 15572282
ChEMBL ID
CHEMBL53428
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: PT00922, Epidermal growth factor receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 14 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.08913 nM
2 IC50 = 0.09 nM