aralen
AlkaPlorer ID: AK002960
Synonym: None
IUPAC Name: (4S)-4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
Structure
SMILES: CCN(CC)CCC[C@H](C)NC1=CC=NC2=CC(Cl)=CC=C12
InChI: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKey: WHTVZRBIWZFKQO-AWEZNQCLSA-N
Reference
Antiviral Flavonoids from<i>Alkanna orientalis</i>
PubChem CID: 639540
CAS: 54-05-7
LOTUS: LTS0258327
SuperNatural Ⅲ: SN0410653-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Alkanna orientalis | Alkanna | Boraginaceae | Boraginales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 319.88000000000005
TPSA？: 28.16
MolLogP？: 4.810600000000004
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus anthracis | Anthrax lethal factor | Potency | 19952.6 | nM | None |
| Homo sapiens | Ataxin-2 | Potency | 11220.2 | nM | None |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | Potency | 15848.9 | nM | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | 39810.72 | nM | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | Potency | 39810.7 | nM | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | nan | None | None |
| Homo sapiens | Homo sapiens | F | 80.0 | % | 10.1016/j.bmc.2007.08.060 |
| Homo sapiens | Serum albumin | pKa | 0.21 | None | 10.1021/acs.jmedchem.0c00046 |
| Homo sapiens | Serum albumin | pKa | 0.75 | None | 10.1021/acs.jmedchem.0c00046 |
| Homo sapiens | Serum albumin | PPB | 50.5 | % | 10.1021/acs.jmedchem.0c00046 |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 10.0 | nM | None |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 1 | Potency | 39810.7 | nM | None |
| Mus musculus | Mus musculus | Reduction | 50.0 | % | 10.1021/jm00138a014 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 10.94 | nM | 10.1016/j.bmc.2014.09.009 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 483.63 | nM | 10.1016/j.bmc.2014.09.009 |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 42.6 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 47.8 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Ratio IC50 | 44.2 | None | 10.1016/j.bmc.2014.09.009 |
| Plasmodium yoelii | Plasmodium yoelii | Activity | nan | None | 10.1016/j.bmc.2014.09.009 |
| Plasmodium yoelii | Plasmodium yoelii | Inhibition | 100.0 | % | 10.1016/j.bmc.2014.09.009 |
| Rattus norvegicus | Muscarinic acetylcholine receptor M1 | Potency | 5011.9 | nM | None |
| Rattus norvegicus | Muscarinic acetylcholine receptor M1 | Potency | 7943.3 | nM | None |
| None | ADMET | PPB | 66.6 | % | 10.1021/acs.jmedchem.0c00046 |
| None | Heme | IC50 | 160000.0 | nM | 10.1016/j.bmc.2014.09.009 |
| None | Unchecked | log K | 5.28 | None | 10.1016/j.bmc.2014.09.009 |
| None | Unchecked | Potency | 501.2 | nM | None |
| None | Unchecked | Potency | 7304.8 | nM | None |
| None | Unchecked | Selectivity Index | 2574.0 | None | 10.1016/j.bmc.2014.09.009 |