General Information of the Compound
Compound ID
CP0360624
Compound Name
N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide
    Show/Hide
Structure
Formula
C23H18N4O2
Molecular Weight
382.423
Canonical SMILES
C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
    Show/Hide
InChI
InChI=1S/C23H18N4O2/c1-2-22(28)26-17-10-13-21-20(14-17)23(25-15-24-21)27-16-8-11-19(12-9-16)29-18-6-4-3-5-7-18/h2-15H,1H2,(H,26,28)(H,24,25,27)
    Show/Hide
InChIKey
XHVDNUGMYNEUDS-UHFFFAOYSA-N
Physicochemical Property
logP
5.2902
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
76.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10547930
SID: 15574931
ChEMBL ID
CHEMBL53203
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 = 4.8 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.8 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 = 8.6 nM
   TI
   LI
   LO
   TS