CY 208-243
AlkaPlorer ID: AK003684
Synonym: None
IUPAC Name: (2R,11R)-10-methyl-10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(20),3,5,7,13,16,18-heptaene
Structure
SMILES: CN1CC2=CC=CC=C2[C@H]3[C@H]1CC4=CNC5=CC=CC3=C45
InChI: InChI=1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/t17-,19-/m1/s1
InChIKey: WRNKIDLXXXIELU-IEBWSBKVSA-N
Reference
Studies on Natural Products from Cuban Plants. Alkaloids from Tabernaemontana citrifolia
PubChem CID: 58144
CAS: 100999-26-6
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 274.367
TPSA？: 19.03
MolLogP？: 3.669900000000002
Number of H-Donors: 1
Number of H-Acceptors: 1
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus anthracis | Anthrax lethal factor | Potency | 12589.3 | nM | None |
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Potency | 79432.8 | nM | None |
| Bos taurus | Bos taurus | Relative to DA | 0.0 | % | 10.1021/jm00060a004 |
| Bos taurus | Bos taurus | Relative to DA | 57.0 | % | 10.1021/jm00060a004 |
| Bos taurus | Bos taurus | Relative to DA | 68.0 | % | 10.1021/jm00060a004 |
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 15848.9 | nM | None |
| Homo sapiens | Arachidonate 15-lipoxygenase | Potency | 3162.3 | nM | None |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | 316.23 | nM | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | 5011.87 | nM | None |
| Homo sapiens | Cytochrome P450 3A4 | Potency | 5011.9 | nM | None |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 14125.4 | nM | None |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 25118.9 | nM | None |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 28183.8 | nM | None |
| Homo sapiens | DNA dC->dU-editing enzyme APOBEC-3G | Potency | 26608.6 | nM | None |
| Homo sapiens | DNA polymerase kappa | Potency | 14125.4 | nM | None |
| Homo sapiens | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Potency | 15848.9 | nM | None |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -32.28 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -4.97 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 12589.3 | nM | None |
| Homo sapiens | Lysine-specific demethylase 4D-like | Potency | 10000.0 | nM | None |
| Homo sapiens | MAP kinase ERK2 | Potency | 15848.9 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 39810.7 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 7943.3 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 11220.2 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 12589.3 | nM | None |
| Homo sapiens | Regulator of G-protein signaling 4 | Potency | 843.7 | nM | None |
| Homo sapiens | Runt-related transcription factor 1/Core-binding factor subunit beta | Potency | 3533.8 | nM | None |
| Homo sapiens | Runt-related transcription factor 1/Core-binding factor subunit beta | Potency | 11175.0 | nM | None |
| Homo sapiens | Runt-related transcription factor 1/Core-binding factor subunit beta | Potency | 15848.9 | nM | None |
| Homo sapiens | Runt-related transcription factor 1/Core-binding factor subunit beta | Potency | 19952.6 | nM | None |
| Homo sapiens | Runt-related transcription factor 1/Core-binding factor subunit beta | Potency | 31622.8 | nM | None |
| Homo sapiens | Thyroid hormone receptor beta-1 | Potency | 25118.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 2660.9 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 3758.6 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 5173.5 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 5804.8 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 15848.9 | nM | None |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 1 | Potency | 56234.1 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 14125.4 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 17782.8 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 11220.2 | nM | None |
| Rattus norvegicus | Dopamine D1 receptor | pD2 | 6.1 | None | 10.1021/jm00041a025 |
| Rattus norvegicus | Rattus norvegicus | Inhibition | 0.0 | % | 10.1021/jm00060a004 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | -16.92 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 19952.62 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 20000.0 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -8.0 | % | 10.21203/rs.3.rs-23951/v1 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 1.73 | % | 10.6019/CHEMBL4495565 |
| None | Unchecked | pD2 | 6.1 | None | 10.1021/jm00060a004 |
| None | Unchecked | pD2 | 6.9 | None | 10.1021/jm00060a004 |
| None | Unchecked | Potency | 398.1 | nM | None |
| None | Unchecked | Potency | 8912.5 | nM | None |
| None | Unchecked | Potency | 10000.0 | nM | None |
| None | Unchecked | Potency | 12589.3 | nM | None |
| None | Unchecked | Potency | 14125.4 | nM | None |
| None | Unchecked | Potency | 31622.8 | nM | None |
| None | Unchecked | Potency | 35481.3 | nM | None |
| None | Unchecked | Selectivity ratio | 10.0 | None | 10.1021/jm901291r |