4-(1H-indol-3-yl)-5-oxo-6H-azepino[4,5-b]indole-2-carboxylic acid
| Internal ID | efe2e0b4-ce57-4843-a58f-7821ec4acf95 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 4-(1H-indol-3-yl)-5-oxo-6H-azepino[4,5-b]indole-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H13N3O3/c25-20-18-13(11-5-2-4-8-16(11)23-18)9-17(21(26)27)24-19(20)14-10-22-15-7-3-1-6-12(14)15/h1-10,22-23H,(H,26,27) |
| InChI Key | HXPOCXMJHZGMQC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H13N3O3 |
| Molecular Weight | 355.30 g/mol |
| Exact Mass | 355.09569129 g/mol |
| Topological Polar Surface Area (TPSA) | 98.30 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-(1H-indol-3-yl)-5-oxo-6H-azepino[4,5-b]indole-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-1h-indol-3-yl-5-oxo-6h-azepino45-bindole-2-carboxylic-acid.jpg "2D Structure of 4-(1H-indol-3-yl)-5-oxo-6H-azepino[4,5-b]indole-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.7083 | 70.83% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 0.5757 | 57.57% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9074 | 90.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4671 | 46.71% |
| P-glycoprotein inhibitior | - | 0.7891 | 78.91% |
| P-glycoprotein substrate | - | 0.8596 | 85.96% |
| CYP3A4 substrate | + | 0.5245 | 52.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.8355 | 83.55% |
| CYP2C9 inhibition | + | 0.6452 | 64.52% |
| CYP2C19 inhibition | - | 0.5724 | 57.24% |
| CYP2D6 inhibition | - | 0.7945 | 79.45% |
| CYP1A2 inhibition | + | 0.8320 | 83.20% |
| CYP2C8 inhibition | - | 0.6445 | 64.45% |
| CYP inhibitory promiscuity | - | 0.5197 | 51.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.6707 | 67.07% |
| Eye corrosion | - | 0.9960 | 99.60% |
| Eye irritation | + | 0.6190 | 61.90% |
| Skin irritation | - | 0.8122 | 81.22% |
| Skin corrosion | - | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8697 | 86.97% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6035 | 60.35% |
| skin sensitisation | - | 0.9192 | 91.92% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6627 | 66.27% |
| Acute Oral Toxicity (c) | III | 0.4862 | 48.62% |
| Estrogen receptor binding | + | 0.8551 | 85.51% |
| Androgen receptor binding | + | 0.8327 | 83.27% |
| Thyroid receptor binding | + | 0.5677 | 56.77% |
| Glucocorticoid receptor binding | + | 0.8177 | 81.77% |
| Aromatase binding | + | 0.8069 | 80.69% |
| PPAR gamma | + | 0.8761 | 87.61% |
| Honey bee toxicity | - | 0.9372 | 93.72% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9176 | 91.76% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.11% | 91.49% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.49% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.45% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.25% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.19% | 92.98% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.71% | 92.67% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 87.50% | 95.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.98% | 97.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 86.83% | 81.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.82% | 89.44% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 85.57% | 96.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.56% | 94.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.07% | 93.24% |
| CHEMBL2047 | Q96RI1 | Bile acid receptor FXR | 83.66% | 96.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.95% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.54% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.18% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.60% | 98.59% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.21% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135955006 |
| LOTUS | LTS0117491 |
| wikiData | Q105035100 |