Structure

InChI Key VJFQPODMEGSXHC-RIMUKSHESA-N
Smiles CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=S(=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)/t13-,14+,15+,16?;

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25NO7S
Molecular Weight 387.45
AlogP 1.93
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 49.77
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Muscarinic acetylcholine receptor M1 antagonist ANTAGONIST FDA ISBN Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 4.01-15.2
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 0.49-602.56 - 100
Electrophorus electricus
- - - - 15.2
Equus caballus
- - - - 4.01
Mus musculus
- - - - 27

Target Conservation

Protein: Muscarinic acetylcholine receptor M2

Description: Muscarinic acetylcholine receptor M2

Organism : Homo sapiens

P08172 ENSG00000181072
Protein: Muscarinic acetylcholine receptor M1

Description: Muscarinic acetylcholine receptor M1

Organism : Homo sapiens

P11229 ENSG00000168539
Protein: Muscarinic acetylcholine receptor M3

Description: Muscarinic acetylcholine receptor M3

Organism : Homo sapiens

P20309 ENSG00000133019

Cross References

Resources Reference
ChEMBL CHEMBL2146146
FDA SRS 03J5ZE7KA5
SureChEMBL SCHEMBL31132