ANISODAMINE

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Synonyms
Status
Molecule Category Free-form
UNII 01343Q8EL8

Structure

InChI Key WTQYWNWRJNXDEG-RBZJEDDUSA-N
Smiles CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2
InChI
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H23NO4
Molecular Weight 305.37
AlogP 0.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 70.0
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 8.08-9.43
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- - - - 9.43
Equus caballus
- - - - 8.08

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2165224
DrugBank DB11785
FDA SRS 01343Q8EL8
PubChem 6918612
ZINC ZINC000003197739
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