LADOSTIGIL

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Synonyms
Status
Molecule Category Free-form
UNII SW3H1USR4Q

Structure

InChI Key LHXOCOHMBFOVJS-OAHLLOKOSA-N
Smiles C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChI
InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20N2O2
Molecular Weight 272.35
AlogP 2.35
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 41.57
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 480 - - -
Enzyme Oxidoreductase
- - - - 70-70
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Equus caballus
- 480 - - -
Mus musculus
- - - - 25-70
Oryctolagus cuniculus
- - - - 25-70
Rattus norvegicus
- - - - 25-71

Cross References

Resources Reference
ChEMBL CHEMBL255231
DrugBank DB16213
FDA SRS SW3H1USR4Q
PubChem 208907
SureChEMBL SCHEMBL678895
ZINC ZINC000027623417
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