General Information of the Compound
Compound ID
CP0308933
Compound Name
(2E)-N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-N'-[3-(dimethylamino)propyl]-N''-methylbut-2-enediamide
    Show/Hide
Structure
Formula
C23H26BrN7O2
Molecular Weight
512.412
Canonical SMILES
CN(C)CCCNC(=O)\C=C\C(=O)N(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
    Show/Hide
InChI
InChI=1S/C23H26BrN7O2/c1-30(2)11-5-10-25-21(32)8-9-22(33)31(3)20-13-18-19(14-26-20)27-15-28-23(18)29-17-7-4-6-16(24)12-17/h4,6-9,12-15H,5,10-11H2,1-3H3,(H,25,32)(H,27,28,29)/b9-8+
    Show/Hide
InChIKey
NXHJGHKRQJSQMH-CMDGGOBGSA-N
Physicochemical Property
logP
3.1178
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
103.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 5329091
SID: 15830707
ChEMBL ID
CHEMBL136102
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 = 193 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.45 nM