General Information of the Compound
Compound ID
CP0559548
Compound Name
[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyrimidin-2-ylsulfanylacetate
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Structure
Formula
C22H17ClFN5O3S
Molecular Weight
485.928
Canonical SMILES
CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ncccn1
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InChI
InChI=1S/C22H17ClFN5O3S/c1-2-31-18-10-17-14(9-19(18)32-20(30)11-33-22-25-6-3-7-26-22)21(28-12-27-17)29-13-4-5-16(24)15(23)8-13/h3-10,12H,2,11H2,1H3,(H,27,28,29)
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InChIKey
SUBVZPCNUYJADP-UHFFFAOYSA-N
Physicochemical Property
logP
5.0523
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
99.12
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
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).

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PubChem ID
CID: 155557533
ChEMBL ID
CHEMBL4558356
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
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 27 nM
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