Details of the Drug

General Information of Drug (ID: DM5YBO1)

• Drug Name: Levalbuterol
• Synonyms: Levosalbutamol; 34391-04-3; (R)-salbutamol; Xopenex; R-Salbutamol; R-Albuterol; (r)-(-)-salbutamol; UNII-EDN2NBH5SS; 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol; EDN2NBH5SS; CHEBI:8746; Levosalbutamol (INN); Levosalbutamol [INN]; (R)-albuterol; m-Xylene-alpha,alpha'-diol, alpha(sup 1)-((tert-butylamino)methyl)-4-hydroxy-, (R)-(-)-; (-)-alpha(sup 1)-(((1,1-Dimethylethyl)amino)methyl)-4-hydroxy-1,3-benzenedimethanol

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 239.31
  Logarithm of the Partition Coefficient (xlogp); 0.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• ADMET Property:
  BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 3: high solubility and low permeability [2]
  Elimination: The drug is excreted via urine []
  Half-life: The concentration or amount of drug in body reduced by one-half in 3.3 - 4 hours [3]
  Metabolism: The drug is metabolized via the intestine []
  MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 2.22717 micromolar/kg/day [4]
  Water Solubility: The ability of drug to dissolve in water is measured as 180 mg/mL [2]
• Chemical Identifiers:
  Formula: C13H21NO3
  IUPAC Name: 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
  Canonical SMILES: CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O
  InChI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
  InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
• Cross-matching ID:
  PubChem CID: 123600
  ChEBI ID: CHEBI:8746
  CAS Number: 34391-04-3
  UNII: EDN2NBH5SS
  DrugBank ID: DB13139
  TTD ID: D02ZJI
  VARIDT ID: DR00051

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	Antagonist	[5]

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

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Levalbuterol (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Ivosidenib	DM8S6T7	Moderate	Increased risk of prolong QT interval by the combination of Levalbuterol and Ivosidenib.	Acute myeloid leukaemia [2A60]	[6]
Oliceridine	DM6MDCF	Moderate	Increased risk of prolong QT interval by the combination of Levalbuterol and Oliceridine.	Acute pain [MG31]	[6]
Selpercatinib	DMZR15V	Moderate	Increased risk of prolong QT interval by the combination of Levalbuterol and Selpercatinib.	Lung cancer [2C25]	[6]
Fluticasone	DMGCSVF	Minor	Increased risk of hypokalemia by the combination of Levalbuterol and Fluticasone.	Vasomotor/allergic rhinitis [CA08]	[7]

References

• [1] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [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] Beta-blockers in the treatment of hypertension: are there clinically relevant differences Postgrad Med. 2009 May;121(3):90-8.
• [6] Product Information. Arcapta Neohaler (indacaterol). Novartis Pharmaceuticals, East Hanover, NJ.
• [7] Cerner Multum, Inc. "Australian Product Information.".