General Information of the Compound
Compound ID
CP0457689
Compound Name
6-nitro-N,2-diphenylquinazolin-4-amine
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Structure
Formula
C20H14N4O2
Molecular Weight
342.358
Canonical SMILES
[O-][N+](=O)c1ccc2nc(nc(Nc3ccccc3)c2c1)-c1ccccc1
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InChI
InChI=1S/C20H14N4O2/c25-24(26)16-11-12-18-17(13-16)20(21-15-9-5-2-6-10-15)23-19(22-18)14-7-3-1-4-8-14/h1-13H,(H,21,22,23)
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InChIKey
DIOVOHNEDFKJRJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.9486
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
80.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 145957840
ChEMBL ID
CHEMBL4159327
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)  1
1
IC50 = 106 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
GI50 = 36100 nM
   TI
   LI
   LO
   TS