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]
Therapeutic Class
Bronchodilator Agents
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) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
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
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]

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Beta-2 adrenergic receptor (ADRB2) OTSDOX4Q ADRB2_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) 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) 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.