SALMETEROL

Search structure
Synonyms:
Status: Approved (1994)
Entry Type: Small molecule
Molecule Category: Parent
ATC: R03AC12
UNII: 2I4BC502BT

Structure
InChI Key GIIZNNXWQWCKIB-UHFFFAOYSA-N
Smile OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChI
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H37NO4
Molecular Weight 415.57
AlogP 4.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 81.95
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Primary Target
β2-adrenoceptor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 0.9513
Enzyme Transferase
- - - - 13.05
Enzyme
- - - - 0.9513
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - - 4.21
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 27.4
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CX3C chemokine receptor
- 3138.6 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - - 5.6
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - 971.3
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
0.04467-0.7943 3.5-3.5 0.3-1100 0.18-184 45.6
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 1049-1260.37 10.88
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - - 23.34
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 1036.33 17.42
Membrane receptor Family A G protein-coupled receptor
0.04467-0.7943 3.5-3.5 0.3-1100 0.18-184
Membrane receptor Family B G protein-coupled receptor
- 3409.69 - - -
Membrane receptor
0.04467-0.7943 3.5-3.5 0.3-1100 0.18-184
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- - - 149.42 86.47
Unclassified protein
- 5657.9 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pulmonary Disease, Chronic Obstructive 3 D029424 ClinicalTrials
Emphysema 3 D004646 ClinicalTrials
Bronchitis, Chronic 3 D029481 ClinicalTrials
Asthma 3 D001249 ClinicalTrials
Bronchiolitis Obliterans 3 D001989 ClinicalTrials
Lung Diseases 2 D008171 ClinicalTrials
Spinal Cord Injuries 1 D013119 ClinicalTrials

Related Entries

Scaffolds

UNKNOWN

Cross References

Resources Reference
CAS NUMBER 89365-50-4
ChEBI 64064
ChEMBL CHEMBL1263
DrugBank DB00938
DrugCentral 2419
EPA CompTox DTXSID6023571
FDA SRS 2I4BC502BT
Human Metabolome Database HMDB15073
Guide to Pharmacology 559
KEGG C07241
PharmGKB PA451300
PubChem 5152
SureChEMBL SCHEMBL4767
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