SCOPOLAMINE HYDROBROMIDE

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Synonyms
Status
Molecule Category Salt-form
UNII 451IFR0GXB
EPA CompTox DTXSID0021258
Parent Compound:

Structure

InChI Key LACQPOBCQQPVIT-SEYKEWMNSA-N
Smiles Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O.O.O
InChI
InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H28BrNO7
Molecular Weight 438.32
AlogP 0.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 62.3
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - 0.7-1.1 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- - - 0.7-1.1 -

Cross References

Resources Reference
ChEBI 61272
ChEMBL CHEMBL2251240
FDA SRS 451IFR0GXB
SureChEMBL SCHEMBL40625
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