1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-3,4-DIHYDROISOQUINOLINE

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Molecule Category Free-form
UNII O54G4546NJ
EPA CompTox DTXSID50219827
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UCJDFFOXXPPGLJ-UHFFFAOYSA-N
Smiles COc1ccc(CC2=NCCc3cc(OC)c(OC)cc23)cc1OC
InChI
InChI=1S/C20H23NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12H,7-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23NO4
Molecular Weight 341.4
AlogP 3.54
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 49.28
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 7000 - - 0-85.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Electrophorus electricus
- 7000 - - 53-85.1
Equus caballus
- - - - 0-18

Cross References

Resources Reference
CAS NUMBER 6957-27-3
ChEMBL CHEMBL2365662
FDA SRS O54G4546NJ
PubChem 22176
SureChEMBL SCHEMBL2742520
ZINC ZINC01668228
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