General Information of the Compound
Compound ID
CP0402833
Compound Name
6,7-bis(2-methoxyethoxy)-N-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
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Structure
Formula
C23H29N3O7
Molecular Weight
459.499
Canonical SMILES
COCCOc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC
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InChI
InChI=1S/C23H29N3O7/c1-27-6-8-32-18-12-16-17(13-19(18)33-9-7-28-2)24-14-25-23(16)26-15-10-20(29-3)22(31-5)21(11-15)30-4/h10-14H,6-9H2,1-5H3,(H,24,25,26)
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InChIKey
BOOFYGICEYSNIB-UHFFFAOYSA-N
Physicochemical Property
logP
3.4496
Rotatable Bonds
13
Heavy Atom Count
33
Polar Areas
102.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
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: 155533189
ChEMBL ID
CHEMBL4468521
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: PT01920, Cyclin-G-associated kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2600 nM
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   LI
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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 = 2400 nM
   TI
   LI
   LO
   TS