Batefenterol succinateProduct ingredient for Batefenterol
- Name
- Batefenterol succinate
- Drug Entry
- Batefenterol
Batefenterol has been used in trials studying the treatment of Pulmonary Disease, Chronic Obstructive.
- Accession Number
- DBSALT002638
- Structure
Structure for Batefenterol succinate (DBSALT002638)
- Synonyms
- Not Available
- External IDs
- GSK-961081D / GSK961081D
- UNII
- 552KVF22JT
- CAS Number
- 945905-37-3
- Weight
- Average: 858.34
Monoisotopic: 857.3038851 - Chemical Formula
- C44H48ClN5O11
- InChI Key
- BDWHLFQPZLPCIZ-XLQCLRHOSA-N
- InChI
- InChI=1S/C40H42ClN5O7.C4H6O4/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25;5-3(6)1-2-4(7)8/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49);1-2H2,(H,5,6)(H,7,8)/t35-;/m0./s1
- IUPAC Name
- 1-(2-{[2-chloro-4-({[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]amino}methyl)-5-methoxyphenyl]carbamoyl}ethyl)piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate; butanedioic acid
- SMILES
- OC(=O)CCC(O)=O.COC1=CC(NC(=O)CCN2CCC(CC2)OC(=O)NC2=C(C=CC=C2)C2=CC=CC=C2)=C(Cl)C=C1CNC[C@H](O)C1=CC=C(O)C2=C1C=CC(=O)N2
- External Links
- ChemSpider
- 17622981
- ChEMBL
- CHEMBL3039512
- Predicted Properties
Property Value Source Water Solubility 0.00363 mg/mL ALOGPS logP 4.34 ALOGPS logP 4.37 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 8.49 Chemaxon pKa (Strongest Basic) 9.02 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 161.49 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 208.49 m3·mol-1 Chemaxon Polarizability 78.39 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon