General Information of the Compound
Compound ID
CP0500997
Compound Name
(3-Chloro-4-fluoro-phenyl)-[7-methoxy-6-(2-pyrrolidin-1-yl-ethoxy)-quinazolin-4-yl]-amine
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Structure
Formula
C21H22ClFN4O2
Molecular Weight
416.884
Canonical SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCCC1
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InChI
InChI=1S/C21H22ClFN4O2/c1-28-19-12-18-15(11-20(19)29-9-8-27-6-2-3-7-27)21(25-13-24-18)26-14-4-5-17(23)16(22)10-14/h4-5,10-13H,2-3,6-9H2,1H3,(H,24,25,26)
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InChIKey
BLFAAYGECSULMU-UHFFFAOYSA-N
Physicochemical Property
logP
4.6491
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
59.51
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 19077520
ChEMBL ID
CHEMBL57758
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 = 87 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000577 KB-3-1 Homo sapiens (Human)  1
1
IC50 = 730 nM
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