Details of the Drug

General Information of Drug (ID: DMCKYZ5)

Drug Name

Clenbuterol

Synonyms

Clenbuterolum; Contraspasmin; Planipart; Planipart [veterinary]; Clenbuterol (INN); Clenbuterol [BAN:INN]; Clenbuterolum [INN-Latin]; Contraspasmin (TN); NAB-365; Planipart [veterinary] (TN); (+)-4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol; (+-)-clenbuterol; (-)-4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol; 1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol; 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol; 1-(4-amino-3,5-dichlorophenyl)-2-[(1,1-dimethylethyl)amino]ethanol; 4-Amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol; 4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol

Indication

Disease Entry	ICD 11	Status	REF
Chronic breathing disorder	7A4Z	Approved	[1]
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Therapeutic Class

Bronchodilator Agents

Affected Organisms

Humans and other mammals

ATC Code

R03AC14: Clenbuterol

R03AC: Selective beta-2-adrenoreceptor agonists

R03A: ADRENERGICS, INHALANTS

R03: DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES

R: RESPIRATORY SYSTEM

R03CC13: Clenbuterol

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)

277.19

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Bioavailability: The bioavailability of drug is 89-98% []
Half-life: The concentration or amount of drug in body reduced by one-half in 36 - 39 hours [2]

Chemical Identifiers

Formula: C12H18Cl2N2O
IUPAC Name: 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
Canonical SMILES: CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
InChI: InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
InChIKey: STJMRWALKKWQGH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2783
ChEBI ID: CHEBI:174690
CAS Number: 37148-27-9
UNII: XTZ6AXU7KN
DrugBank ID: DB01407
TTD ID: D0X5NX
INTEDE ID: DR0338

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	[3]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 1A1 (CYP1A1)	DE6OQ3W	CP1A1_HUMAN	Substrate	[4]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[4]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Beta-2 adrenergic receptor (ADRB2)	OTSDOX4Q	ADRB2_HUMAN	Gene/Protein Processing	[5]

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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

Chronic breathing disorder

ICD Disease Classification

7A4Z

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
Cytochrome P450 1A2 (CYP1A2)	DME	CYP1A2	1.10E-01	1.11E-01	3.52E-01
Cytochrome P450 1A2 (CYP1A2)	DME	CYP1A2	9.15E-01	-4.48E-02	-1.91E-01
Cytochrome P450 1A1 (CYP1A1)	DME	CYP1A1	5.56E-03	1.38E-01	4.04E-01
Cytochrome P450 1A1 (CYP1A1)	DME	CYP1A1	6.48E-06	2.92E+00	1.40E+00

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Drug information of Clenbuterol, 2008. eduDrugs.
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Postischemic brain injury is attenuated in mice lacking the beta2-adrenergic receptor. Anesth Analg. 2009 Jan;108(1):280-7.
4	Beta-adrenergic receptor modulation of the LPS-mediated depression in CYP1A activity in astrocytes. Biochem Pharmacol. 2005 Mar 1;69(5):741-50.
5	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.