11-methoxy-16-azatetracyclo[7.7.1.0²,?.0¹³,¹?]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-8-one
AlkaPlorer ID: AK058454
Synonym: None
IUPAC Name: 11-methoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-8-one
Structure
SMILES: COC1=CC2=C3C(=NCC2)C2=C(C=CC=C2)C(=O)C3=C1
InChI: InChI=1S/C17H13NO2/c1-20-11-8-10-6-7-18-16-12-4-2-3-5-13(12)17(19)14(9-11)15(10)16/h2-5,8-9H,6-7H2,1H3
InChIKey: SMSXFIWLWPHHRL-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Sciadotenia toxifera | Sciadotenia | Menispermaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 263.296
TPSA？: 38.66
MolLogP？: 2.6331000000000007
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | AGS | IC50 | 2090.0 | nM | 10.1021/np100370g |
| Homo sapiens | AGS | IC50 | 6800.0 | nM | 10.1016/j.ejmech.2013.01.049 |
| Homo sapiens | J82 | IC50 | 2090.0 | nM | 10.1021/np100370g |
| Homo sapiens | J82 | IC50 | 3000.0 | nM | 10.1016/j.ejmech.2013.01.049 |
| Homo sapiens | Monoamine oxidase A | IC50 | 14.0 | nM | 10.1016/j.ejmech.2011.09.045 |
| Homo sapiens | Monoamine oxidase B | IC50 | 100000.0 | nM | 10.1016/j.ejmech.2011.09.045 |
| Homo sapiens | MRC5 | IC50 | 81300.0 | nM | 10.1016/j.bmcl.2012.10.092 |
| Homo sapiens | MRC5 | IC50 | 85200.0 | nM | 10.1016/j.ejmech.2013.01.049 |
| Homo sapiens | SK-MES-1 | IC50 | 2090.0 | nM | 10.1021/np100370g |
| Homo sapiens | SK-MES-1 | IC50 | 18200.0 | nM | 10.1016/j.ejmech.2013.01.049 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 2500.0 | nM | 10.1016/j.bmcl.2012.10.092 |
| None | ADMET | Ratio IC50 | 4.7 | None | 10.1016/j.ejmech.2013.01.049 |
| None | ADMET | Ratio IC50 | 13.0 | None | 10.1016/j.ejmech.2013.01.049 |
| None | ADMET | Ratio IC50 | 28.0 | None | 10.1016/j.ejmech.2013.01.049 |
| None | NON-PROTEIN TARGET | IC50 | 2090.0 | nM | 10.1021/np100370g |
| None | Unchecked | Ratio IC50 | 32.4 | None | 10.1016/j.bmcl.2012.10.092 |
| None | Unchecked | Ratio IC50 | 7143.0 | None | 10.1016/j.ejmech.2011.09.045 |