General Information of the Compound
Compound ID
CP0407286
Compound Name
2-N,4-N-bis(3-bromophenyl)-6,7-dimethoxyquinazoline-2,4-diamine
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Structure
Formula
C22H18Br2N4O2
Molecular Weight
530.22
Canonical SMILES
COc1cc2nc(Nc3cccc(Br)c3)nc(Nc3cccc(Br)c3)c2cc1OC
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InChI
InChI=1S/C22H18Br2N4O2/c1-29-19-11-17-18(12-20(19)30-2)27-22(26-16-8-4-6-14(24)10-16)28-21(17)25-15-7-3-5-13(23)9-15/h3-12H,1-2H3,(H2,25,26,27,28)
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InChIKey
RAGCBYGVDCNHLI-UHFFFAOYSA-N
Physicochemical Property
logP
6.6592
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
68.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 396723
ChEMBL ID
CHEMBL1999832
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 = 670 nM
   TI
   LI
   LO
   TS
2
IC50 = 860 nM
   TI
   LI
   LO
   TS