SALMETEROL

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Synonyms
Status
Molecule Category Free-form
ATC R03AC12
UNII 2I4BC502BT
EPA CompTox DTXSID6023571

Structure

InChI Key GIIZNNXWQWCKIB-UHFFFAOYSA-N
Smiles 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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- - - - 27.4
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
0.04467-794.33 3.5-501.19 0.3 0.18-801 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
2.7-31.62 3.5-15 - - -
Dengue virus 2
- 670 - - -
Homo sapiens
0.04467-794.33 - 0.3 0.18-801 -
Mus musculus
- - - 550 -
Oryctolagus cuniculus
- - - - 27.4

Related Entries

Cross References

Resources Reference
ChEBI 64064
ChEMBL CHEMBL1263
DrugBank DB00938
DrugCentral 2419
FDA SRS 2I4BC502BT
Human Metabolome Database HMDB0015073
Guide to Pharmacology 559
KEGG C07241
PharmGKB PA451300
PubChem 5152
SureChEMBL SCHEMBL4767
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