15-Bromo-5-oxo-7-oxa-5lambda4-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-3-amine
| Internal ID | b77b4899-5470-47e4-8abc-7ebc36258003 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 15-bromo-5-oxo-7-oxa-5lambda4-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-3-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16BrN3O2S/c15-8-1-2-9-10-3-4-18-14(13(10)17-12(9)5-8)11(16)6-21(19)7-20-18/h1-2,5,11,14,17H,3-4,6-7,16H2 |
| InChI Key | VIYOQMODIPHHDU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16BrN3O2S |
| Molecular Weight | 370.27 g/mol |
| Exact Mass | 369.01466 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 15-Bromo-5-oxo-7-oxa-5lambda4-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-3-amine](https://plantaedb.com/storage/docs/compounds/2023/11/1e07e4c0-8712-11ee-857a-371d74c88922.jpg "2D Structure of 15-Bromo-5-oxo-7-oxa-5lambda4-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-3-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.7235 | 72.35% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5785 | 57.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4605 | 46.05% |
| P-glycoprotein inhibitior | - | 0.8855 | 88.55% |
| P-glycoprotein substrate | - | 0.6402 | 64.02% |
| CYP3A4 substrate | + | 0.5717 | 57.17% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | + | 0.3653 | 36.53% |
| CYP3A4 inhibition | + | 0.5631 | 56.31% |
| CYP2C9 inhibition | - | 0.6808 | 68.08% |
| CYP2C19 inhibition | - | 0.5856 | 58.56% |
| CYP2D6 inhibition | - | 0.8076 | 80.76% |
| CYP1A2 inhibition | - | 0.5380 | 53.80% |
| CYP2C8 inhibition | + | 0.4798 | 47.98% |
| CYP inhibitory promiscuity | + | 0.5874 | 58.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7925 | 79.25% |
| Carcinogenicity (trinary) | Non-required | 0.5317 | 53.17% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9969 | 99.69% |
| Skin irritation | - | 0.7394 | 73.94% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8655 | 86.55% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8176 | 81.76% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8922 | 89.22% |
| Acute Oral Toxicity (c) | III | 0.5821 | 58.21% |
| Estrogen receptor binding | + | 0.6833 | 68.33% |
| Androgen receptor binding | + | 0.6703 | 67.03% |
| Thyroid receptor binding | - | 0.4938 | 49.38% |
| Glucocorticoid receptor binding | + | 0.6936 | 69.36% |
| Aromatase binding | + | 0.6684 | 66.84% |
| PPAR gamma | + | 0.6073 | 60.73% |
| Honey bee toxicity | - | 0.8366 | 83.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7858 | 78.58% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.17% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.83% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.42% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.21% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.20% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.00% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.44% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.52% | 80.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 88.08% | 80.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.48% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.24% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.15% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.91% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.55% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.50% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.29% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.60% | 90.71% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.30% | 100.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 80.93% | 96.11% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.85% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14056869 |
| LOTUS | LTS0256548 |
| wikiData | Q105287101 |