General Information of the Compound
Compound ID
CP0016821
Compound Name
4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
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Synonyms
171179-06-9
4-(3-bromoanilino)-6-methylaminopyrido[3,4-d]pyrimidine
4-N-(3-bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
4-[(3-Bromophenyl)amino]-6-(methylamino)-pyrido[3,4-d]pyridimine
4-[(3-bromophenyl)amino]-6-(methylamino)pyrido[3,4-d]pyrimidine
AC1L1IRV
AK160389
CHEMBL53753
N4-(3-bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine
PD 158780
PD-158780
PD158780
Pyrido[3,4-d]pyrimidine-4,6-diamine, N4-(3-bromophenyl)-N6-methyl-
pd 158780
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Structure
Formula
C14H12BrN5
Molecular Weight
330.189
Canonical SMILES
CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
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InChI
InChI=1S/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)
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InChIKey
KFHMLBXBRCITHF-UHFFFAOYSA-N
Physicochemical Property
logP
3.5726
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
62.73
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 4707
SID: 14826626
ChEMBL ID
CHEMBL53753
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 15 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 13000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000284 MDA-MB-453
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 52000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( PD-158780 )
Drug Name PD-158780
Target(s)
Epidermal growth factor receptor (EGFR)
 Target Info 
Inhibitor