(3R,4S,6S)-15-bromo-6-oxo-8-oxa-6lambda4-thia-9,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12(17),13,15-tetraen-4-amine
| Internal ID | 29458cce-ad5c-467f-82dc-0f2e67994d4e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (3R,4S,6S)-15-bromo-6-oxo-8-oxa-6lambda4-thia-9,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12(17),13,15-tetraen-4-amine |
| SMILES (Canonical) | C1C2C(CS(=O)CON2CC3=C1NC4=C3C=CC(=C4)Br)N |
| SMILES (Isomeric) | C1[C@@H]2[C@@H](C[S@](=O)CON2CC3=C1NC4=C3C=CC(=C4)Br)N |
| InChI | InChI=1S/C14H16BrN3O2S/c15-8-1-2-9-10-5-18-14(4-13(10)17-12(9)3-8)11(16)6-21(19)7-20-18/h1-3,11,14,17H,4-7,16H2/t11-,14-,21+/m1/s1 |
| InChI Key | RWFOBQILSQRDFG-DAKYAEBGSA-N |
| Popularity | 1 reference 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) | 1.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,4S,6S)-15-bromo-6-oxo-8-oxa-6lambda4-thia-9,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12(17),13,15-tetraen-4-amine](https://plantaedb.com/storage/docs/compounds/2023/11/a68aaa40-853e-11ee-a0eb-4b7c8a9c6e02.jpg "2D Structure of (3R,4S,6S)-15-bromo-6-oxo-8-oxa-6lambda4-thia-9,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12(17),13,15-tetraen-4-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5943 | 59.43% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6274 | 62.74% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6182 | 61.82% |
| P-glycoprotein inhibitior | - | 0.8956 | 89.56% |
| P-glycoprotein substrate | - | 0.5296 | 52.96% |
| CYP3A4 substrate | + | 0.5808 | 58.08% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | + | 0.3653 | 36.53% |
| CYP3A4 inhibition | + | 0.7173 | 71.73% |
| CYP2C9 inhibition | - | 0.6822 | 68.22% |
| CYP2C19 inhibition | - | 0.5819 | 58.19% |
| CYP2D6 inhibition | - | 0.8069 | 80.69% |
| CYP1A2 inhibition | - | 0.5332 | 53.32% |
| CYP2C8 inhibition | + | 0.5926 | 59.26% |
| CYP inhibitory promiscuity | + | 0.5715 | 57.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7625 | 76.25% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.9925 | 99.25% |
| Skin irritation | - | 0.7426 | 74.26% |
| Skin corrosion | - | 0.9105 | 91.05% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9189 | 91.89% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8171 | 81.71% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7598 | 75.98% |
| Acute Oral Toxicity (c) | III | 0.5820 | 58.20% |
| Estrogen receptor binding | + | 0.6005 | 60.05% |
| Androgen receptor binding | + | 0.5627 | 56.27% |
| Thyroid receptor binding | - | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | - | 0.5814 | 58.14% |
| Aromatase binding | + | 0.5788 | 57.88% |
| PPAR gamma | + | 0.6691 | 66.91% |
| Honey bee toxicity | - | 0.7387 | 73.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8648 | 86.48% |
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 | 99.03% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.34% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.19% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.77% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.14% | 85.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.01% | 93.40% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.18% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.58% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.40% | 97.23% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.94% | 80.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 87.89% | 80.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.53% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.23% | 98.75% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 85.12% | 96.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.45% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.43% | 82.86% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.50% | 97.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.12% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163193356 |
| LOTUS | LTS0142424 |
| wikiData | Q105246486 |