Details of the Drug

General Information of Drug (ID: DMTQS9A)

Drug Name

Metaproterenol Sulfate

Synonyms

Metaproterenol; metaproterenol; ORCIPRENALINE; Alupent; 586-06-1; Orciprenalinum; Metaproterenol sulfate; Orciprenalina; Orciprenalinum [INN-Latin]; Orciprenalina [INN-Spanish]; Metaproterenol polistirex; Metaprel; Alotec; Prometa; Orciprenaline [INN]; CCRIS 9017; Orciprenaline (INN); EINECS 209-569-1; CHEMBL776; BRN 2807247; (RS)-1-(3,5-Dihydroxyphenyl)-2-isopropylaminoethanol; CHEBI:6792; 3,5-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol; 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol; Alupent; Orciprenaline

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
3

Molecular Weight

520.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

10

Hydrogen Bond Acceptor Count

12

ADMET Property

Bioavailability: The bioavailability of drug is 40% []
Half-life: The concentration or amount of drug in body reduced by one-half in 6 hours [2]
Metabolism: The drug is metabolized via the hepatic []

Chemical Identifiers

Formula: C22H36N2O10S
IUPAC Name: 5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol;sulfuric acid
Canonical SMILES: CC(C)NCC(C1=CC(=CC(=C1)O)O)O.CC(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O
InChI: InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
InChIKey: MKFFGUZYVNDHIH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 441333
CAS Number: 5874-97-5
TTD ID: D02UFG
VARIDT ID: DR00851

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	Modulator	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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: 7250).
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Male--female differences in the impact of beta-adrenoceptor stimulation on resistance to experimental metastasis: exploring the effects of age and ... J Neuroimmunol. 2008 Jan;193(1-2):113-9.