Isoquinoline, 1‐methyl‐
AlkaPlorer ID: AK028595
Synonym: None
IUPAC Name: 1-methylisoquinoline
Structure
SMILES: CC1=NC=CC2=CC=CC=C12
InChI: InChI=1S/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3
InChIKey: PBYMYAJONQZORL-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 143.18899999999996
TPSA？: 12.89
MolLogP？: 2.5432200000000007
Number of H-Donors: 0
Number of H-Acceptors: 1
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cytochrome P450 2A6 | IC50 | 59979.11 | nM | 10.1016/j.ejmech.2008.11.010 |
| Homo sapiens | Cytochrome P450 2A6 | IC50 | 60000.0 | nM | 10.1021/jm049536b |
| Homo sapiens | HepG2 | CC50 | 179000.0 | nM | 10.1016/j.ejmech.2014.06.014 |
| Mus musculus | Cytochrome P450 2A5 | IC50 | 169824.37 | nM | 10.1016/j.ejmech.2008.11.010 |
| Mus musculus | Cytochrome P450 2A5 | IC50 | 170000.0 | nM | 10.1021/jm049536b |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 50000.0 | nM | 10.1016/j.ejmech.2014.06.014 |
| None | ADMET | Ratio | 0.36 | None | 10.1021/jm049536b |
| None | Unchecked | Ratio CC50/IC50 | 3.6 | None | 10.1016/j.ejmech.2014.06.014 |