14-Bromo-7-oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-3-amine
| Internal ID | 44c2a213-a039-4a1a-9e41-2d30ac790592 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 14-bromo-7-oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-3-amine |
| SMILES (Canonical) | C1CN2C(C(CSCO2)N)C3=C1C4=C(N3)C=CC(=C4)Br |
| SMILES (Isomeric) | C1CN2C(C(CSCO2)N)C3=C1C4=C(N3)C=CC(=C4)Br |
| InChI | InChI=1S/C14H16BrN3OS/c15-8-1-2-12-10(5-8)9-3-4-18-14(13(9)17-12)11(16)6-20-7-19-18/h1-2,5,11,14,17H,3-4,6-7,16H2 |
| InChI Key | INCNNKYUDFBEIB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16BrN3OS |
| Molecular Weight | 354.27 g/mol |
| Exact Mass | 353.01975 g/mol |
| Topological Polar Surface Area (TPSA) | 79.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14-Bromo-7-oxa-5-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/2023/11/860ca680-8638-11ee-807f-b9a9f51cd19f.jpg "2D Structure of 14-Bromo-7-oxa-5-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 | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.7267 | 72.67% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6621 | 66.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9217 | 92.17% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6512 | 65.12% |
| P-glycoprotein inhibitior | - | 0.9033 | 90.33% |
| P-glycoprotein substrate | - | 0.6228 | 62.28% |
| CYP3A4 substrate | + | 0.5353 | 53.53% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | + | 0.4068 | 40.68% |
| CYP3A4 inhibition | + | 0.7051 | 70.51% |
| CYP2C9 inhibition | - | 0.6882 | 68.82% |
| CYP2C19 inhibition | - | 0.5896 | 58.96% |
| CYP2D6 inhibition | - | 0.7623 | 76.23% |
| CYP1A2 inhibition | + | 0.5782 | 57.82% |
| CYP2C8 inhibition | + | 0.5436 | 54.36% |
| CYP inhibitory promiscuity | + | 0.6601 | 66.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5460 | 54.60% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.9979 | 99.79% |
| Skin irritation | - | 0.7330 | 73.30% |
| Skin corrosion | - | 0.9118 | 91.18% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9283 | 92.83% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8248 | 82.48% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9173 | 91.73% |
| Acute Oral Toxicity (c) | III | 0.5847 | 58.47% |
| Estrogen receptor binding | + | 0.5921 | 59.21% |
| Androgen receptor binding | + | 0.6624 | 66.24% |
| Thyroid receptor binding | + | 0.6511 | 65.11% |
| Glucocorticoid receptor binding | + | 0.6681 | 66.81% |
| Aromatase binding | - | 0.5300 | 53.00% |
| PPAR gamma | + | 0.8054 | 80.54% |
| Honey bee toxicity | - | 0.8565 | 85.65% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8106 | 81.06% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.82% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.66% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.26% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.77% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 92.49% | 80.71% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.05% | 95.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 89.44% | 96.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.68% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.84% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.42% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.26% | 88.56% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 82.93% | 97.15% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 82.85% | 96.42% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.59% | 97.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.78% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.65% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71319716 |
| LOTUS | LTS0080358 |
| wikiData | Q105116100 |