N-((9-AMINO-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROACRIDIN-3-YL)METHYL)FURAN-3-CARBOXAMIDE

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Molecule Category Free-form
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 URFTYZWWYGFIIW-UHFFFAOYSA-N
Smiles COc1cc2nc3CC(CNC(=O)c4cocc4)CCc3c(N)c2cc1OC
InChI
InChI=1S/C21H23N3O4/c1-26-18-8-15-17(9-19(18)27-2)24-16-7-12(3-4-14(16)20(15)22)10-23-21(25)13-5-6-28-11-13/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H2,22,24)(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N3O4
Molecular Weight 381.43
AlogP 2.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 99.61
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 95.49-2570.4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 95.49-2570.4 -

Cross References

Resources Reference
ChEMBL CHEMBL2234449
PubChem 76318763
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