General Information of the Compound
Compound ID
CP0112084
Compound Name
6,7-Dimethoxy-4-(3,4,5-trimethoxy-phenoxy)-quinazoline
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Structure
Formula
C19H20N2O6
Molecular Weight
372.377
Canonical SMILES
COc1cc2ncnc(Oc3cc(OC)c(OC)c(OC)c3)c2cc1OC
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InChI
InChI=1S/C19H20N2O6/c1-22-14-8-12-13(9-15(14)23-2)20-10-21-19(12)27-11-6-16(24-3)18(26-5)17(7-11)25-4/h6-10H,1-5H3
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InChIKey
IKLSIDTUVXSHJB-UHFFFAOYSA-N
Physicochemical Property
logP
3.4651
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
81.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
27

"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: 18770845
ChEMBL ID
CHEMBL335400
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: PT00876, Tyrosine-protein kinase Lck
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 5000 nM
   TI
   LI
   LO
   TS