Structure

InChI Key ASUTZQLVASHGKV-JDFRZJQESA-N
Smile COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChI
InChI=1S/C17H21NO3/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/t12-,14-,17-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21NO3
Molecular Weight 287.36
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

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
1100 250-35000 - 428-3000 1-100

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Dementia 4 D003704 ClinicalTrials
Autistic Disorder 3 D001321 ClinicalTrials
Dementia, Vascular 3 D015140 ClinicalTrials
Alzheimer Disease 3 D000544 ClinicalTrials
Schizophrenia 3 D012559 ClinicalTrials
Lewy Body Disease 3 D020961 ClinicalTrials
Anxiety 3 D001007 ClinicalTrials
Depressive Disorder 3 D003866 ClinicalTrials
HIV Infections 2 D015658 ClinicalTrials
Tobacco Use Disorder 2 D014029 ClinicalTrials
Cocaine-Related Disorders 2 D019970 ClinicalTrials
Psychotic Disorders 2 D011618 ClinicalTrials
Hypotension, Orthostatic 1 D007024 ClinicalTrials
Obesity 1 D009765 ClinicalTrials
Subarachnoid Hemorrhage 1 D013345 ClinicalTrials
Memory Disorders 1 D008569 ClinicalTrials
Lecithin Cholesterol Acyltransferase Deficiency 1 D007863 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 357-70-0
ChEBI 42944
ChEMBL CHEMBL659
DrugBank DB00674
DrugCentral 1272
EPA CompTox DTXSID2045606
FDA SRS 1T835Z585R
Human Metabolome Database HMDB0014812
Guide to Pharmacology 6693
KEGG C08526
PDB GNT
PharmGKB PA449726
PubChem 9651
SureChEMBL SCHEMBL2577
ZINC ZINC000000491073