General Information of the Compound
Compound ID
CP0230644
Compound Name
4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]pyrido[3,4-d]pyrimidine-4,6-diamine
    Show/Hide
Structure
Formula
C17H19BrN6
Molecular Weight
387.285
Canonical SMILES
CN(C)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
    Show/Hide
InChI
InChI=1S/C17H19BrN6/c1-24(2)7-6-19-16-9-14-15(10-20-16)21-11-22-17(14)23-13-5-3-4-12(18)8-13/h3-5,8-11H,6-7H2,1-2H3,(H,19,20)(H,21,22,23)
    Show/Hide
InChIKey
RMBTVBFZJFUISC-UHFFFAOYSA-N
Physicochemical Property
logP
3.5044
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
65.97
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
24

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 5328354
SID: 16847366
ChEMBL ID
CHEMBL162034
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)  2
1
IC50 = 43 nM
   TI
   LI
   LO
   TS
2
IC50 = 43000 nM
   TI
   LI
   LO
   TS