7-chloro-3-[(6-chloro-4-hydroxy-1H-indol-3-yl)methyl]-6-methyl-3,4-dihydro-1,4-benzoxazepine-2,5-dione
| Internal ID | a89fc28d-f3a2-4611-b02e-693abffb6aa0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | 7-chloro-3-[(6-chloro-4-hydroxy-1H-indol-3-yl)methyl]-6-methyl-3,4-dihydro-1,4-benzoxazepine-2,5-dione |
| SMILES (Canonical) | CC1=C(C=CC2=C1C(=O)NC(C(=O)O2)CC3=CNC4=C3C(=CC(=C4)Cl)O)Cl |
| SMILES (Isomeric) | CC1=C(C=CC2=C1C(=O)NC(C(=O)O2)CC3=CNC4=C3C(=CC(=C4)Cl)O)Cl |
| InChI | InChI=1S/C19H14Cl2N2O4/c1-8-11(21)2-3-15-16(8)18(25)23-13(19(26)27-15)4-9-7-22-12-5-10(20)6-14(24)17(9)12/h2-3,5-7,13,22,24H,4H2,1H3,(H,23,25) |
| InChI Key | QNKACDOEAZKFNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H14Cl2N2O4 |
| Molecular Weight | 405.20 g/mol |
| Exact Mass | 404.0330623 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-chloro-3-[(6-chloro-4-hydroxy-1H-indol-3-yl)methyl]-6-methyl-3,4-dihydro-1,4-benzoxazepine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/025f3120-8242-11ee-87f0-9b6bbc135898.jpg "2D Structure of 7-chloro-3-[(6-chloro-4-hydroxy-1H-indol-3-yl)methyl]-6-methyl-3,4-dihydro-1,4-benzoxazepine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.7100 | 71.00% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5290 | 52.90% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6924 | 69.24% |
| P-glycoprotein inhibitior | - | 0.8237 | 82.37% |
| P-glycoprotein substrate | - | 0.6797 | 67.97% |
| CYP3A4 substrate | + | 0.6388 | 63.88% |
| CYP2C9 substrate | + | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.6576 | 65.76% |
| CYP2C9 inhibition | - | 0.6942 | 69.42% |
| CYP2C19 inhibition | - | 0.6450 | 64.50% |
| CYP2D6 inhibition | - | 0.7538 | 75.38% |
| CYP1A2 inhibition | - | 0.7429 | 74.29% |
| CYP2C8 inhibition | + | 0.5299 | 52.99% |
| CYP inhibitory promiscuity | + | 0.7376 | 73.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Danger | 0.5110 | 51.10% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9881 | 98.81% |
| Skin irritation | - | 0.8185 | 81.85% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6076 | 60.76% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8748 | 87.48% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6488 | 64.88% |
| Acute Oral Toxicity (c) | III | 0.5023 | 50.23% |
| Estrogen receptor binding | + | 0.8204 | 82.04% |
| Androgen receptor binding | + | 0.6389 | 63.89% |
| Thyroid receptor binding | + | 0.6282 | 62.82% |
| Glucocorticoid receptor binding | + | 0.6642 | 66.42% |
| Aromatase binding | + | 0.5840 | 58.40% |
| PPAR gamma | + | 0.6938 | 69.38% |
| Honey bee toxicity | - | 0.8566 | 85.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6047 | 60.47% |
| Fish aquatic toxicity | + | 0.8856 | 88.56% |
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 | 99.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.07% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.51% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.33% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.03% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.81% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.85% | 91.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.85% | 96.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 85.25% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.99% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.85% | 94.80% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.57% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.80% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.80% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.98% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.64% | 93.40% |
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compound!
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| PubChem | 162965166 |
| LOTUS | LTS0068320 |
| wikiData | Q104195996 |