ENDO-ATROPINE SULFATE

/static/temp/default.svg Search structure
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 VJFQPODMEGSXHC-UHFFFAOYSA-N
Smiles CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3.OS(=O)(=O)O
InChI
InChI=1S/C17H23NO3.H2O4S/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25NO7S
Molecular Weight 387.45
AlogP 1.72
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 49.77
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - 6.31 - -

Cross References

Resources Reference
ChEMBL CHEMBL1396281
PubChem 17184
SureChEMBL SCHEMBL31133
CONTENTS