DONEPEZIL HYDROCHLORIDE

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 3O2T2PJ89D
EPA CompTox DTXSID0046698
Parent Compound: DONEPEZIL

Structure

InChI Key XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Smiles 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
Number of Rotational Bond 6.0
Polar Surface Area 38.77
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Acetylcholinesterase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 5.7-120 - - 17-26
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 8.12 - - -
Electrophorus electricus
- 14-120 - - -
Homo sapiens
- 11.6-120 - - 17-26
Rattus norvegicus
- - - - 40-92.6
Torpedo californica
- 5.7 - - -

Target Conservation

Protein: Acetylcholinesterase
Description: Acetylcholinesterase
Organism : Homo sapiens
P22303 ENSG00000087085

Cross References

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