General Information of the Compound
Compound ID
CP0731361
Compound Name
N-[4-(2-Methoxyethoxy)phenyl]-6-pyridin-4-ylquinazolin-2-amine
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Structure
Formula
C22H20N4O2
Molecular Weight
372.428
Canonical SMILES
COCCOc1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
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InChI
InChI=1S/C22H20N4O2/c1-27-12-13-28-20-5-3-19(4-6-20)25-22-24-15-18-14-17(2-7-21(18)26-22)16-8-10-23-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,24,25,26)
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InChIKey
ANDINJSVEXTMCP-UHFFFAOYSA-N
Physicochemical Property
logP
4.4606
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
69.16
Hydrogen Bond Donor Count
1
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: 71583043
SID: 163634940
ChEMBL ID
CHEMBL2335886
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 210 nM
   TI
   LI
   LO
   TS
CL000045 A-375 Homo sapiens (Human)  1
1
IC50 = 970 nM
   TI
   LI
   LO
   TS