6,12-bis(6-bromo-1H-indol-3-yl)-3,10-diimino-4,9,11-trimethyl-2,4,9,11-tetrazadispiro[4.1.47.15]dodecane-1,8-dione
| Internal ID | e32809ec-be06-40bc-b266-8dbe531a3b51 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 6,12-bis(6-bromo-1H-indol-3-yl)-3,10-diimino-4,9,11-trimethyl-2,4,9,11-tetrazadispiro[4.1.47.15]dodecane-1,8-dione |
| SMILES (Canonical) | CN1C(=O)C2(C(C3(C2C4=CNC5=C4C=CC(=C5)Br)C(=O)NC(=N)N3C)C6=CNC7=C6C=CC(=C7)Br)N(C1=N)C |
| SMILES (Isomeric) | CN1C(=O)C2(C(C3(C2C4=CNC5=C4C=CC(=C5)Br)C(=O)NC(=N)N3C)C6=CNC7=C6C=CC(=C7)Br)N(C1=N)C |
| InChI | InChI=1S/C27H24Br2N8O2/c1-35-23(39)27(37(3)25(35)31)20(16-10-32-18-8-12(28)4-6-14(16)18)26(22(38)34-24(30)36(26)2)21(27)17-11-33-19-9-13(29)5-7-15(17)19/h4-11,20-21,31-33H,1-3H3,(H2,30,34,38) |
| InChI Key | CKVBWFBLCKTQEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H24Br2N8O2 |
| Molecular Weight | 652.30 g/mol |
| Exact Mass | 652.03685 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6,12-bis(6-bromo-1H-indol-3-yl)-3,10-diimino-4,9,11-trimethyl-2,4,9,11-tetrazadispiro[4.1.47.15]dodecane-1,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2c0b88d0-8122-11ee-91eb-59f7831f175a.jpg "2D Structure of 6,12-bis(6-bromo-1H-indol-3-yl)-3,10-diimino-4,9,11-trimethyl-2,4,9,11-tetrazadispiro[4.1.47.15]dodecane-1,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9695 | 96.95% |
| Caco-2 | - | 0.7567 | 75.67% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5141 | 51.41% |
| OATP2B1 inhibitior | - | 0.7091 | 70.91% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8348 | 83.48% |
| P-glycoprotein inhibitior | + | 0.7551 | 75.51% |
| P-glycoprotein substrate | - | 0.5264 | 52.64% |
| CYP3A4 substrate | + | 0.6026 | 60.26% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7774 | 77.74% |
| CYP3A4 inhibition | - | 0.5971 | 59.71% |
| CYP2C9 inhibition | - | 0.5790 | 57.90% |
| CYP2C19 inhibition | - | 0.5963 | 59.63% |
| CYP2D6 inhibition | - | 0.8922 | 89.22% |
| CYP1A2 inhibition | - | 0.6437 | 64.37% |
| CYP2C8 inhibition | - | 0.5841 | 58.41% |
| CYP inhibitory promiscuity | - | 0.8189 | 81.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7257 | 72.57% |
| Carcinogenicity (trinary) | Non-required | 0.5306 | 53.06% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7423 | 74.23% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5948 | 59.48% |
| skin sensitisation | - | 0.8616 | 86.16% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8405 | 84.05% |
| Acute Oral Toxicity (c) | III | 0.5810 | 58.10% |
| Estrogen receptor binding | + | 0.7748 | 77.48% |
| Androgen receptor binding | + | 0.7859 | 78.59% |
| Thyroid receptor binding | + | 0.6824 | 68.24% |
| Glucocorticoid receptor binding | + | 0.6621 | 66.21% |
| Aromatase binding | + | 0.5771 | 57.71% |
| PPAR gamma | + | 0.7118 | 71.18% |
| Honey bee toxicity | - | 0.8065 | 80.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8855 | 88.55% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.69% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.32% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.77% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.95% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.84% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.47% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.82% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.31% | 94.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.82% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.39% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.98% | 91.38% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.49% | 85.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.37% | 95.62% |
| CHEMBL4105832 | P38919 | Eukaryotic initiation factor 4A-III | 81.86% | 93.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
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 | 163017307 |
| LOTUS | LTS0162994 |
| wikiData | Q104962909 |