General Information of the Compound
Compound ID
CP0309591
Compound Name
(2E)-N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-N'-[3-(1H-imidazol-1-yl)propyl]but-2-enediamide
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Structure
Formula
C23H21BrN8O2
Molecular Weight
521.379
Canonical SMILES
Brc1cccc(Nc2ncnc3cnc(NC(=O)\C=C\C(=O)NCCCn4ccnc4)cc23)c1
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InChI
InChI=1S/C23H21BrN8O2/c24-16-3-1-4-17(11-16)30-23-18-12-20(27-13-19(18)28-14-29-23)31-22(34)6-5-21(33)26-7-2-9-32-10-8-25-15-32/h1,3-6,8,10-15H,2,7,9H2,(H,26,33)(H,27,31,34)(H,28,29,30)/b6-5+
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InChIKey
RCQQOUGGIYVAKT-AATRIKPKSA-N
Physicochemical Property
logP
3.4286
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
126.72
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 5329090
SID: 15805889
ChEMBL ID
CHEMBL342828
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 = 0.56 nM
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
IC50 = 8.1 nM
   TI
   LI
   LO
   TS