General Information of the Compound
Compound ID
CP0669457
Compound Name
Bopindolol
    Show/Hide
Synonyms
(+-)-1-(tert-Butylamino)-3-((2-methylindol-4-yl)oxy)-2-propanol benzoate (ester)
(+-)-4-(2-Benzoyloxy-3-tert-butylaminopropoxy)-2-methylindole
(+-)-Bopindolol
1-(tert-Butylamino)-3-((2-methyl-1H-indol-4-yl)oxy)propan-2-yl benzoate
62658-63-3
69010-88-4
BOPINDOLOL
Bopindolol
Bopindolol (INN)
Bopindolol [INN]
Bopindololum [INN-Latin]
DSSTox_CID_2684
DSSTox_GSID_22684
DSSTox_RID_76690
NCGC00163155-01
Sandonorm
Sandonorm (TN)
UUOJIACWOAYWEZ-UHFFFAOYSA-N
Wandonorm
    Show/Hide
Structure
Formula
C23H28N2O3
Molecular Weight
380.488
Canonical SMILES
Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
    Show/Hide
InChI
InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3
    Show/Hide
InChIKey
UUOJIACWOAYWEZ-UHFFFAOYSA-N
CAS
62658-63-3
69010-88-4
Physicochemical Property
logP
4.46882
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
63.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44112
SID: 15375743
ChEMBL ID
CHEMBL357995
DrugBank ID
DB08807
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: PT00817, Cytochrome P450 2D6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 5476.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Bopindolol )
Drug Name Bopindolol
Indication
Hypertension
Approved
Target(s)
Adrenergic receptor beta-3 (ADRB3)
 Target Info 
Modulator