Xamoterol fumarateProduct ingredient for Xamoterol
- Name
- Xamoterol fumarate
- Drug Entry
- Xamoterol
Xamoterol is a β1-adrenoceptor partial agonist that has shown to improve systolic and diastolic function in studies with heart failure patients. It modulates the sympathetic control of the heart but has no agonist action on β2-adrenoceptors.
- Accession Number
- DBSALT002913
- Structure
Structure for Xamoterol fumarate (DBSALT002913)
- Synonyms
- Xamoterol fumarate / Xamoterol hemifumarate
- External IDs
- 73210-73-8 / ICI 118,587 / ICI 1185876
- UNII
- N87007N668
- CAS Number
- 90730-93-1
- Weight
- Average: 794.856
Monoisotopic: 794.369800443 - Chemical Formula
- C36H54N6O14
- InChI Key
- QEDVGROSOZBGOZ-WXXKFALUSA-N
- InChI
- InChI=1S/2C16H25N3O5.C4H4O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+
- IUPAC Name
- (2E)-but-2-enedioic acid; bis(N-(2-{[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino}ethyl)morpholine-4-carboxamide)
- SMILES
- OC(=O)\C=C\C(O)=O.OC(CNCCNC(=O)N1CCOCC1)COC1=CC=C(O)C=C1.OC(CNCCNC(=O)N1CCOCC1)COC1=CC=C(O)C=C1
- External Links
- ChemSpider
- 4944720
- ChEMBL
- CHEMBL1329567
- Predicted Properties
Property Value Source Water Solubility 3.46 mg/mL ALOGPS logP -0.31 ALOGPS logP -0.82 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 9.95 Chemaxon pKa (Strongest Basic) 8.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 103.29 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 88.13 m3·mol-1 Chemaxon Polarizability 36.82 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon