General Information of the Compound
Compound ID
CP0058410
Compound Name
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
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Synonyms
1044870-39-4
1K0
2-(4-(2-Hydroxyethoxy)-3,5-dimethylphenyl)-5,7-dimethoxyquinazolin-4(3H)-one
2-[4-(2-Hydroxyethoxy)-3,5-Dimethylphenyl]-5,7-Dimethoxyquinazolin-4(3h)-One
4j1p
4j3i
4mr4
4mr6
8R4A7GDZ1D
AK110565
AOB2133
Apabetalone
Apabetalone (USAN/INN)
Apabetalone [INN]
Apabetalone [USAN:INN]
BCP07787
D0N7WW
DTXSID90146502
EX-A1110
GTPL7034
HMS3653C10
MolPort-027-835-445
NETXMUIMUZJUTB-UHFFFAOYSA-N
QC-216
RVX 000222
RVX 208
RVX-000222
RVX-208
RVX000222
SCHEMBL145019
SCHEMBL17002023
UNII-8R4A7GDZ1D
ZINC4319
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Structure
Formula
C20H22N2O5
Molecular Weight
370.405
Canonical SMILES
COc1cc(OC)c2c(c1)nc([nH]c2=O)-c1cc(C)c(OCCO)c(C)c1
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InChI
InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)
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InChIKey
NETXMUIMUZJUTB-UHFFFAOYSA-N
CAS
1044870-39-4
Physicochemical Property
logP
2.59524
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
93.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 135564749
SID: 50126585
ChEMBL ID
CHEMBL2393130
DrugBank ID
DB12000
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: PT01462, Bromodomain-containing protein 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000997 SAE
 Cell Line Info 
Squalus acanthias (Spiny dogfish)  4
1
IC50 = 2630 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 2740 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 3730 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 3850 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 40 nM
2 IC50 = 43.8 nM
3 IC50 = 67 nM
4 IC50 = 100 nM
5 IC50 = 132 nM
6 IC50 = 135 nM
7 IC50 = 510 nM
8 IC50 = 610 nM
9 IC50 = 645 nM
10 IC50 = 1142 nM
11 IC50 = 1584.89 nM
12 IC50 = 1800 nM
13 IC50 = 1985 nM
14 IC50 = 2450 nM
15 IC50 = 3100 nM
16 IC50 = 6309.57 nM
17 IC50 = 12700 nM
18 IC50 > 10000 nM
19 Kd = 135 nM
20 Kd = 140 nM
21 Kd = 200 nM
22 Kd = 303 nM
23 Kd = 1100 nM
24 Kd = 1142 nM
25 Kd = 4100 nM
26 Kd = 8930 nM
Clinical Information about the Compound
Drug 1 ( Apabetalone )
Drug Name Apabetalone
Company Resverlogix San Francisco, CA
Indication
Cardiac events
Phase 3
Cardiovascular disease
Phase 3
Drug 2 ( Apabetalone )
Drug Name Apabetalone
Indication
Coronavirus Disease 2019 (COVID-19)
Investigative