General Information of the Compound
Compound ID
CP0042046
Compound Name
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol
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Synonyms
(+)-4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol
(+-)-clenbuterol
(-)-4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol
1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol
1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
1-(4-amino-3,5-dichlorophenyl)-2-[(1,1-dimethylethyl)amino]ethanol
4-Amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol
4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol
Clenbuterol
Clenbuterol (INN)
Clenbuterol [BAN:INN]
Clenbuterolum
Clenbuterolum [INN-Latin]
Contraspasmin
Contraspasmin (TN)
NAB-365
Planipart
Planipart [veterinary]
Planipart [veterinary] (TN)
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Structure
Formula
C12H18Cl2N2O
Molecular Weight
277.195
Canonical SMILES
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
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InChI
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
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InChIKey
STJMRWALKKWQGH-UHFFFAOYSA-N
CAS
50499-60-0
37148-27-9
50306-03-1
Physicochemical Property
logP
2.9971
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
58.28
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 2783
SID: 15222099
ChEMBL ID
CHEMBL49080
DrugBank ID
DB01407
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: PT01494, Beta-2 adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 1300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 570 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 15.85 nM
Clinical Information about the Compound
Drug 1 ( Clenbuterol )
Drug Name Clenbuterol
Indication
Chronic breathing disorder
Approved
Target(s)
Adrenergic receptor beta-2 (ADRB2)
 Target Info 
Agonist