4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
| Internal ID | ecf98b8b-aee9-44db-a7ee-020fd4fc0ec3 |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17N3O2/c24-17-9-3-6-13-19(17)22-18(16-8-4-10-23(16)20(13)25)14-11-21-15-7-2-1-5-12(14)15/h1-7,9-11,16,18,21-22,24H,8H2 |
| InChI Key | LPMXORSOJRRADU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H17N3O2 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 68.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-6-1h-indol-3-yl-566a7-tetrahydropyrrolo21-c14benzodiazepin-11-one.jpg "2D Structure of 4-hydroxy-6-(1H-indol-3-yl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.5832 | 58.32% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6306 | 63.06% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7912 | 79.12% |
| BSEP inhibitior | - | 0.5115 | 51.15% |
| P-glycoprotein inhibitior | - | 0.8323 | 83.23% |
| P-glycoprotein substrate | - | 0.5846 | 58.46% |
| CYP3A4 substrate | + | 0.6624 | 66.24% |
| CYP2C9 substrate | + | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.7757 | 77.57% |
| CYP3A4 inhibition | + | 0.5464 | 54.64% |
| CYP2C9 inhibition | - | 0.5136 | 51.36% |
| CYP2C19 inhibition | + | 0.5341 | 53.41% |
| CYP2D6 inhibition | - | 0.6843 | 68.43% |
| CYP1A2 inhibition | + | 0.6614 | 66.14% |
| CYP2C8 inhibition | - | 0.5950 | 59.50% |
| CYP inhibitory promiscuity | + | 0.8428 | 84.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9898 | 98.98% |
| Skin irritation | - | 0.8003 | 80.03% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8750 | 87.50% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6421 | 64.21% |
| Acute Oral Toxicity (c) | III | 0.5540 | 55.40% |
| Estrogen receptor binding | + | 0.6152 | 61.52% |
| Androgen receptor binding | + | 0.6701 | 67.01% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6747 | 67.47% |
| Aromatase binding | + | 0.5254 | 52.54% |
| PPAR gamma | + | 0.8770 | 87.70% |
| Honey bee toxicity | - | 0.8775 | 87.75% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7994 | 79.94% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.72% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.81% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.24% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.77% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.66% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.64% | 92.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.23% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.97% | 88.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.99% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.93% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.81% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.12% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.91% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.95% | 95.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.71% | 83.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.66% | 93.99% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.20% | 96.39% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.19% | 99.15% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.29% | 96.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.31% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.12% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816474 |
| LOTUS | LTS0107350 |
| wikiData | Q104171188 |