General Information of the Compound
Compound ID
CP0395159
Compound Name
N-(2-phenylquinazolin-4-yl)benzamide
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Structure
Formula
C21H15N3O
Molecular Weight
325.371
Canonical SMILES
O=C(Nc1nc(nc2ccccc12)-c1ccccc1)c1ccccc1
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InChI
InChI=1S/C21H15N3O/c25-21(16-11-5-2-6-12-16)24-20-17-13-7-8-14-18(17)22-19(23-20)15-9-3-1-4-10-15/h1-14H,(H,22,23,24,25)
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InChIKey
OTUOIHJJRAPDOB-UHFFFAOYSA-N
Physicochemical Property
logP
4.5491
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
54.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 13329020
ChEMBL ID
CHEMBL435866
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 240 nM
   TI
   LI
   LO
   TS
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 = 424 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 = 128000 nM
   TI
   LI
   LO
   TS