Details of the Drug

General Information of Drug (ID: DMIP3ZV)

• Drug Name: Fenoterol
• Synonyms: Berotec; Berotek; Fenoterolum; Phenoterol; TH 1165A; Berotec (TN); Fenoterolum [INN-Latin]; P-Hydroxyphenylorciprenaline; Th-1165a; Fenoterol (USAN/INN); Fenoterol [USAN:BAN:INN]; P-Hydroxyphenyl-orciprenaline; 1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-((4-hydroxyphenyl)isopropylamino)ethane; 1-(p-Hydroxyphenyl)-2-((beta-hydroxy-beta-(3',5'-dihydroxyphenyl))ethyl)aminopropane; 3,5-Dihydroxy-alpha-(((p-hydroxy-alpha-methylphenethyl)amino)methyl)benzyl alcohol; 5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol; 5-(1-hydroxy-2-{[2-(4-hydroxyphenyl)-1-methylethyl]amino}ethyl)benzene-1,3-diol; 5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol; 5-{1-Hydroxy-2-[2-(4-hydroxy-phenyl)-1-methyl-ethylamino]-ethyl}-benzene-1,3-diol

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Approved	[1], [2]

• Therapeutic Class: Bronchodilator Agents
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 303.35
  Topological Polar Surface Area (xlogp); 2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 5
• ADMET Property:
  BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [3]
  Clearance: The drug present in the plasma can be removed from the body at the rate of 29 mL/min/kg [4]
  Half-life: The concentration or amount of drug in body reduced by one-half in 0.87 hours [4]
  Metabolism: The drug is metabolized via the hepatic [5]
  MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.07544 micromolar/kg/day [6]
  Unbound Fraction: The unbound fraction of drug in plasma is 0.53% [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 1.2 L/kg [4]
• Chemical Identifiers:
  Formula: C17H21NO4
  IUPAC Name: 5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
  Canonical SMILES: CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O
  InChI: InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
  InChIKey: LSLYOANBFKQKPT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3343
  ChEBI ID: CHEBI:149226
  CAS Number: 13392-18-2
  DrugBank ID: DB01288
  TTD ID: D04XEG
  VARIDT ID: DR01356

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	[7], [8]

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Organic cation transporter 1 (SLC22A1)	DTT79CX	S22A1_HUMAN	Substrate	[9]

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
Organic cation transporter 1 (SLC22A1)	DTP	SLC22A1	1.48E-01	6.33E-02	3.20E-01
Organic cation transporter 1 (SLC22A1)	DTP	SLC22A1	1.74E-02	1.21E-01	4.40E-01

References

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