Molecule Category Salt-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key QKVBVXCOSXKABM-JUOYHRLASA-M
Smiles C[S+](C)C[C@@H]1CO[C@H](O1)C(c2ccccc2)c3ccccc3.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C19H23O2S.ClHO4/c1-22(2)14-17-13-20-19(21-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17-19H,13-14H2,1-2H3;(H,2,3,4,5)/q+1;/p-1/t17-,19+;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23ClO6S
Molecular Weight 414.9
AlogP 3.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 21.16
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Selectivity ratio of pA2 for rabbit vas deferens M1 receptor to pA2 for guinea pig ileum M3 receptor None 0.2
Selectivity ratio of pA2 for Cavia porcellus (guinea pig) ileum M3 receptor to pA2 for Cavia porcellus (guinea pig) left atria M2 receptor Cavia porcellus 4.0
Selectivity ratio of pA2 for rabbit vas deferens M1 receptor to pA2 for guinea pig left atria M2 receptor None 1.0
Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min Cavia porcellus 199.53 nM
Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr Cavia porcellus 831.76 nM
Antagonist activity at Oryctolagus cuniculus (rabbit) vas deferens M1 receptor after 1 hr Oryctolagus cuniculus 954.99 nM
Antagonist activity at Oryctolagus cuniculus (rabbit) vas deferens M1 receptor after 1 hr Oryctolagus cuniculus 954.99 nM
Antagonist activity at Cavia porcellus (guinea pig) left atria M2 receptor after 2 hr Cavia porcellus 831.76 nM
Antagonist activity at Cavia porcellus (guinea pig) ileum M3 receptor after 30 min Cavia porcellus 199.53 nM
Selectivity ratio of pA2 for rabbit vas deferens M1 receptor to pA2 for guinea pig left atria M2 receptor None 1.0
Selectivity ratio of pA2 for rabbit vas deferens M1 receptor to pA2 for guinea pig ileum M3 receptor None 0.2
Selectivity ratio of pA2 for Cavia porcellus (guinea pig) ileum M3 receptor to pA2 for Cavia porcellus (guinea pig) left atria M2 receptor Cavia porcellus 4.0

Cross References

Resources Reference
ChEMBL CHEMBL2261149
PubChem 76308443