General Information of the Compound
Compound ID
CP0530110
Compound Name
(3-Chloro-4-fluoro-phenyl)-[6-(2-isopropylamino-ethoxy)-7-methoxy-quinazolin-4-yl]-amine
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Structure
Formula
C20H22ClFN4O2
Molecular Weight
404.873
Canonical SMILES
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)C
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InChI
InChI=1S/C20H22ClFN4O2/c1-12(2)23-6-7-28-19-9-14-17(10-18(19)27-3)24-11-25-20(14)26-13-4-5-16(22)15(21)8-13/h4-5,8-12,23H,6-7H2,1-3H3,(H,24,25,26)
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InChIKey
SXOWTHDMELDFHL-UHFFFAOYSA-N
Physicochemical Property
logP
4.5513
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
68.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 44300029
ChEMBL ID
CHEMBL55794
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 = 310 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 = 220 nM
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   LI
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