General Information of the Compound
Compound ID
CP0484130
Compound Name
2-N,4-N-bis(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazoline-2,4-diamine
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Structure
Formula
C26H28N4O6
Molecular Weight
492.532
Canonical SMILES
COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)cc1OC
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InChI
InChI=1S/C26H28N4O6/c1-31-19-9-7-15(11-21(19)33-3)27-25-17-13-23(35-5)24(36-6)14-18(17)29-26(30-25)28-16-8-10-20(32-2)22(12-16)34-4/h7-14H,1-6H3,(H2,27,28,29,30)
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InChIKey
CRFDSPHQTLWSAM-UHFFFAOYSA-N
Physicochemical Property
logP
5.1686
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
105.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
36

"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: 72735583
ChEMBL ID
CHEMBL3092501
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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  2
1
IC50 = 1520 nM
   TI
   LI
   LO
   TS
2
IC50 = 1740 nM
   TI
   LI
   LO
   TS