CLENBUTEROL

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Synonyms
Status
Molecule Category Free-form
ATC R03AC14 R03CC13
UNII XTZ6AXU7KN
EPA CompTox DTXSID7022833

Structure

InChI Key STJMRWALKKWQGH-UHFFFAOYSA-N
Smiles CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18Cl2N2O
Molecular Weight 277.2
AlogP 3.0
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 58.28
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

Mechanism of Action Action Reference
Beta-2 adrenergic receptor agonist AGONIST PubMed PubMed PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
13 - 15.85-36 570 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
13 - - - -
Homo sapiens
- - 15.85 570 -

Target Conservation

Protein: Beta-2 adrenergic receptor
Description: Beta-2 adrenergic receptor
Organism : Homo sapiens
P07550 ENSG00000169252

Cross References

Resources Reference
ChEBI 174690
ChEMBL CHEMBL49080
DrugBank DB01407
DrugCentral 673
FDA SRS XTZ6AXU7KN
Human Metabolome Database HMDB0015477
PharmGKB PA164745640
PubChem 2783
SureChEMBL SCHEMBL4722
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