CLENBUTEROL

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: Parent
ATC: R03AC14
UNII: XTZ6AXU7KN

Structure
InChI Key STJMRWALKKWQGH-UHFFFAOYSA-N
Smile 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

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) 2.000 - EST
Atmospheric OH Rate Constant 8.64E-11 cm3/molecule-sec EST

Pharmacology

Action Mechanism of Action Reference
AGONIST Beta-2 adrenergic receptor 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 1300 16 570 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Glycogen Storage Disease Type II 2 D006009 ClinicalTrials
Amyotrophic Lateral Sclerosis 2 D000690 ClinicalTrials
Parkinson Disease 2 D010300 ClinicalTrials

Related Entries

MCS

Salt

Cross References

Resources Reference
CAS NUMBER 37148-27-9
ChEBI 174690
ChEMBL CHEMBL49080
DrugBank DB01407
DrugCentral 673
EPA CompTox DTXSID7022833
FDA SRS XTZ6AXU7KN
Human Metabolome Database HMDB0015477
PharmGKB PA164745640
PubChem 2783
SureChEMBL SCHEMBL4722
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