Details of the Drug

General Information of Drug (ID: DMV8YHQ)

• Drug Name: prenalterol
• Synonyms: CGP 7760B

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 225.28
  Topological Polar Surface Area (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• ADMET Property:
  Clearance: The drug present in the plasma can be removed from the body at the rate of 22.1 mL/min/kg [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 2.85 hours [2]
  MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 1.47809 micromolar/kg/day [3]
  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 4.28 L/kg [2]
• Chemical Identifiers:
  Formula: C12H19NO3
  IUPAC Name: 4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
  Canonical SMILES: CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O
  InChI: InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1
  InChIKey: ADUKCCWBEDSMEB-NSHDSACASA-N
• Cross-matching ID:
  PubChem CID: 42396
  ChEBI ID: CHEBI:8391
  CAS Number: 57526-81-5
  DrugBank ID: DB13777
  TTD ID: D0JK0I

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-3 (ADRB3)	TTMXGCW	ADRB3_HUMAN	Agonist	[4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor beta-3 (ADRB3)	DTT	ADRB3	7.81E-01	0.02	0.16

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: 537).
• [2] Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
• [3] 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
• [4] Beta 1- and beta 2-adrenergic receptor-mediated adenylate cyclase stimulation in nonfailing and failing human ventricular myocardium. Mol Pharmacol. 1989 Mar;35(3):295-303.
• [5] Nat Rev Drug Discov. 2013 Feb;12(2):87-90.
• [6] Obesity: pathophysiology and clinical management. Curr Med Chem. 2009;16(4):506-21.
• [7] Effects of amosulalol, a combined alpha 1- and beta-adrenoceptor-blocking agent, on ischemic myocardial energy metabolism in dogs. J Pharm Sci. 1993 Mar;82(3):291-5.
• [8] Effect of propranolol, alprenolol, pindolol, and bopindolol on beta 2-adrenoceptor density in human lymphocytes. J Cardiovasc Pharmacol. 1986;8 Suppl 6:S70-3.
• [9] Pharmacological studies on the intrinsic sympathomimetic activity of the beta-adrenoceptor antagonist mepindolol. Arzneimittelforschung. 1986 May;36(5):811-3.
• [10] Comparison of the beta2-adrenoceptor selectivity of rimiterol, salbutamol and isoprenaline by the intravenous route in man. Br J Clin Pharmacol. 1975 Feb;2(1):41-8.
• [11] Bitolterol mesylate: a beta-adrenergic agent. Chemistry, pharmacokinetics, pharmacodynamics, adverse effects and clinical efficacy in asthma. Pharmacotherapy. 1985 May-Jun;5(3):127-37.
• [12] Actions of nipradilol (K-351), a new alpha- and beta-adrenoceptor blocker, on the rabbit portal vein. Jpn J Pharmacol. 1984 Aug;35(4):359-69.
• [13] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
• [14] FR149175, a beta 3-adrenoceptor-selective agonist, is a possible therapeutic agent for non-insulin-dependent diabetes mellitus. Jpn J Pharmacol. 1997 May;74(1):109-12.