General Information of the Compound
Compound ID
CP0543797
Compound Name
2-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
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Structure
Formula
C24H25N3O2
Molecular Weight
387.483
Canonical SMILES
CCOc1ccc(cc1)N1C(Nc2ccccc2C1=O)c1ccc(cc1)N(C)C
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InChI
InChI=1S/C24H25N3O2/c1-4-29-20-15-13-19(14-16-20)27-23(17-9-11-18(12-10-17)26(2)3)25-22-8-6-5-7-21(22)24(27)28/h5-16,23,25H,4H2,1-3H3
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InChIKey
JMDIDHKUZPYSAD-UHFFFAOYSA-N
Physicochemical Property
logP
4.9224
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
44.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 3112056
ChEMBL ID
CHEMBL222376
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000253 CCRF/VCR1000 Homo sapiens (Human)  1
1
EC50 = 25130 nM
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