Details of the Drug

General Information of Drug (ID: DMKLSHF)

Drug Name
Bambuterol
Synonyms
Bambec; Bambuterolum; Oxeol; Bambuterolum [Latin]; Terbutaline bisdimethylcarbamate; Bambec (TN); Bambuterol (INN); Bambuterol [BAN:INN]; KWD-2183; Oxeol (TN); Terbutaline bis(dimethylcarbamate); [3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate; (+-)-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)
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Approved [1]
Therapeutic Class
Bronchodilator Agents
Affected Organisms
Humans and other mammals
ATC Code
R03CC12: Bambuterol
R03CC: Selective beta-2-adrenoreceptor agonists
R03C: ADRENERGICS FOR SYSTEMIC USE
R03: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R: RESPIRATORY SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 367.4
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [2]
Bioavailability
The bioavailability of drug is 20% []
Clearance
The drug present in the plasma can be removed from the body at the rate of 18 mL/min/kg [3]
Elimination
0% of drug is excreted from urine in the unchanged form [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 13 hours [3]
Metabolism
The drug is metabolized via the hepatic []
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.7073 micromolar/kg/day [4]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 1.6 L/kg [3]
Water Solubility
The ability of drug to dissolve in water is measured as 33 mg/mL [2]
Chemical Identifiers
Formula
C18H29N3O5
IUPAC Name
[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate
Canonical SMILES
CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O
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
InChIKey
ANZXOIAKUNOVQU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54766
ChEBI ID
CHEMBL521589
CAS Number
81732-65-2
UNII
Y1850G1OVC
DrugBank ID
DB01408
TTD ID
D07XYV
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-2 (ADRB2) TT2CJVK ADRB2_HUMAN Agonist [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Beta-2 adrenergic receptor (ADRB2) OTSDOX4Q ADRB2_HUMAN Gene/Protein Processing [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Asthma
ICD Disease Classification CA23
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 4.88E-01 -0.05 -0.12
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 7.10E-01 0.06 0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6601).
2 BDDCS applied to over 900 drugs
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
5 Enantiomeric separation of beta2-agonists on macrocyclic antibiotic chiral stationary phases in high performance liquid chromatography. Pharmazie. 2007 Nov;62(11):836-40.
6 Development of 3D-QSAR models for predicting the activities of chemicals to stimulate muscle growth via (2)-adrenoceptor. Toxicol In Vitro. 2021 Dec;77:105251. doi: 10.1016/j.tiv.2021.105251. Epub 2021 Sep 30.