General Information of the Compound
Compound ID
CP0079714
Compound Name
Bambuterol
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Synonyms
(+-)-5-(2-(tert-Butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)
5-(2-(tert-butylamino)-1-hydroxyethyl)-3-phenylene bis(dimethylcarbamate)
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diyl bis(dimethylcarbamate)
Bambec
Bambec (TN)
Bambuterol
Bambuterol (INN)
Bambuterol [BAN:INN]
Bambuterolum
Bambuterolum [Latin]
KWD-2183
Oxeol
Oxeol (TN)
Terbutaline bis(dimethylcarbamate)
Terbutaline bisdimethylcarbamate
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate
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Structure
Formula
C18H29N3O5
Molecular Weight
367.446
Canonical SMILES
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C
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InChI
InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
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InChIKey
ANZXOIAKUNOVQU-UHFFFAOYSA-N
CAS
81732-65-2
Physicochemical Property
logP
2.2289
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
91.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 54766
SID: 12012883
ChEMBL ID
CHEMBL521589
DrugBank ID
DB01408
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 = 2000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 1000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Bambuterol )
Drug Name Bambuterol
Company AstraZeneca
Indication
Asthma
Approved
Target(s)
Adrenergic receptor beta-2 (ADRB2)
 Target Info 
Agonist