BUTYLSCOPOLAMINE BROMIDE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 0GH9JX37C8

Structure
InChI Key HOZOZZFCZRXYEK-GSWUYBTGSA-M
Smile CCCC[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21.[Br-]
InChI
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30BrNO4
Molecular Weight 440.38
AlogP 2.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 59.06
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 22.52

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Bile Duct Diseases 3 D001649 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 32123
ChEMBL CHEMBL1256901
EPA CompTox DTXSID1022718
FDA SRS 0GH9JX37C8
SureChEMBL SCHEMBL25291
CONTENTS