General Information of the Compound
Compound ID
CP0062567
Compound Name
ALPRENOLOL,(+)
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Synonyms
1-(2-Allylphenoxy)-3-isopropylamino-2-propanol
1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol
1-(o-Allylphenoxy)-3-isopropylamino)-2-propanol
1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
1-[2-(propen-2-ylphenoxy)]-3-(isopropylamino)propan-2-ol
Alfeprol
Alfeprol [Russian]
Alpheprol
Alprenolol
Alprenolol (INN)
Alprenolol [INN:BAN]
Alprenololum
Alprenololum [INN-Latin]
Apllobal (TN)
Aptine (TN)
Aptol (TN)
Duriles (TN)
Gubernal (TN)
H-56-28
Regletin (TN)
Yobir
Yobir (TN)
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Structure
Formula
C15H23NO2
Molecular Weight
249.354
Canonical SMILES
CC(C)NCC(O)COc1ccccc1CC=C
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InChI
InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
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InChIKey
PAZJSJFMUHDSTF-UHFFFAOYSA-N
CAS
13655-52-2
23846-72-2
Physicochemical Property
logP
2.1528
Rotatable Bonds
8
Heavy Atom Count
18
Polar Areas
41.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 2119
SID: 15044941
ChEMBL ID
CHEMBL266195
DrugBank ID
DB00866
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: PT01179, Beta-1 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 13.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 2.818 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  3
1
Kd = 4.266 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 11.22 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Kd = 177.83 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.88 nM
Protein ID: PT01494, Beta-2 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 1.148 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 5.495 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  3
1
Kd = 0.2951 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 0.5012 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Kd = 0.79 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.5 nM
Protein ID: PT01493, Beta-3 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
Kd = 75.86 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 138.04 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Alprenolol )
Drug Name Alprenolol
Company AstraZeneca
Indication
Hypertension
Withdrawn from market
Target(s)
Adrenergic receptor beta-1 (ADRB1)
 Target Info 
Antagonist