General Information of the Compound
Compound ID
CP0484129
Compound Name
2-(3,4-dimethoxyphenyl)-N-phenylquinazolin-4-amine
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Structure
Formula
C22H19N3O2
Molecular Weight
357.413
Canonical SMILES
COc1ccc(cc1OC)-c1nc(Nc2ccccc2)c2ccccc2n1
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InChI
InChI=1S/C22H19N3O2/c1-26-19-13-12-15(14-20(19)27-2)21-24-18-11-7-6-10-17(18)22(25-21)23-16-8-4-3-5-9-16/h3-14H,1-2H3,(H,23,24,25)
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InChIKey
WIBHNHLORNKGTP-UHFFFAOYSA-N
Physicochemical Property
logP
5.0576
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
56.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 22330507
ChEMBL ID
CHEMBL3092481
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 = 1990 nM
   TI
   LI
   LO
   TS
2
IC50 = 4090 nM
   TI
   LI
   LO
   TS