Structure

InChI Key XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Smile COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChI
InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30ClNO3
Molecular Weight 415.96
AlogP 4.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 38.77
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Acetylcholinesterase inhibitor DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 14-120 - - 17-26

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Alzheimer Disease 4 D000544 ClinicalTrials
Depressive Disorder 3 D003866 ClinicalTrials
Down Syndrome 3 D004314 ClinicalTrials
Dementia, Vascular 3 D015140 ClinicalTrials
Rett Syndrome 3 D015518 ClinicalTrials
Delirium 3 D003693 ClinicalTrials
Autistic Disorder 2 D001321 ClinicalTrials
Migraine Disorders 2 D008881 ClinicalTrials
Central Nervous System Neoplasms 2 D016543 ClinicalTrials
Neuralgia 2 D009437 ClinicalTrials
Cognitive Dysfunction 1 D060825 ClinicalTrials

Related Entries

Scaffolds

Parent
Mixture

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Nervous system disorders
19.11
Psychiatric disorders
17.93
General disorders and administration site conditions
9.92
Cardiac disorders
9.21
Gastrointestinal disorders
8.59
Vascular disorders
6.37
Injury, poisoning and procedural complications
6.02
Musculoskeletal and connective tissue disorders
4.14
Investigations
3.37
Metabolism and nutrition disorders
3.27
Respiratory, thoracic and mediastinal disorders
2.94
Skin and subcutaneous tissue disorders
2.4

Cross References

Resources Reference
ChEBI 53292
ChEMBL CHEMBL1678
EPA CompTox DTXSID0046698
FDA SRS 3O2T2PJ89D
PDB E20
PubChem 5741
SureChEMBL SCHEMBL1815
ZINC ZINC00897251