Structure

InChI Key QORVDGQLPPAFRS-XPSHAMGMSA-N
Smile Br.COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChI
InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14-,17-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22BrNO3
Molecular Weight 368.27
AlogP 1.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 41.93
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 21.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Acetylcholinesterase inhibitor DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1520-16900 - 370-540 38-86

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Dementia, Vascular 3 D015140 ClinicalTrials
Schizophrenia 3 D012559 ClinicalTrials
Cognitive Dysfunction 3 D060825 ClinicalTrials
Mental Disorders 3 D001523 ClinicalTrials
Frontotemporal Dementia 2 D057180 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Nervous system disorders
15.11
Psychiatric disorders
11.13
General disorders and administration site conditions
10.12
Injury, poisoning and procedural complications
9.35
Cardiac disorders
7.88
Gastrointestinal disorders
7.25
Vascular disorders
5.49
Respiratory, thoracic and mediastinal disorders
5.37
Musculoskeletal and connective tissue disorders
3.66
Metabolism and nutrition disorders
3.62
Investigations
3.48
Surgical and medical procedures
3.45
Skin and subcutaneous tissue disorders
3.14
Infections and infestations
2.73
Renal and urinary disorders
2.26

Cross References

Resources Reference
ChEBI 42944
ChEMBL CHEMBL1555
EPA CompTox DTXSID4052768
FDA SRS 5N4SA4KQX9
Guide to Pharmacology 6693
KEGG C08526
PDB GNT
PubChem 121587
SureChEMBL SCHEMBL177993
ZINC ZINC00491073