(S)-3,4-dihydro-3-(1H-indol-3-ylmethyl)-4-methyl-1H-1,4-benzodiazepine-2,5-dione
| Internal ID | 7cb15be9-04bc-4314-947b-5a03adf29961 |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | (3S)-3-(1H-indol-3-ylmethyl)-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione |
| SMILES (Canonical) | CN1C(C(=O)NC2=CC=CC=C2C1=O)CC3=CNC4=CC=CC=C43 |
| SMILES (Isomeric) | CN1[C@H](C(=O)NC2=CC=CC=C2C1=O)CC3=CNC4=CC=CC=C43 |
| InChI | InChI=1S/C19H17N3O2/c1-22-17(10-12-11-20-15-8-4-2-6-13(12)15)18(23)21-16-9-5-3-7-14(16)19(22)24/h2-9,11,17,20H,10H2,1H3,(H,21,23)/t17-/m0/s1 |
| InChI Key | QYBGEUDXQJVALS-KRWDZBQOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H17N3O2 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 65.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | + | 0.6473 | 64.73% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6389 | 63.89% |
| OATP2B1 inhibitior | - | 0.6960 | 69.60% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7399 | 73.99% |
| BSEP inhibitior | + | 0.7883 | 78.83% |
| P-glycoprotein inhibitior | - | 0.8492 | 84.92% |
| P-glycoprotein substrate | - | 0.5557 | 55.57% |
| CYP3A4 substrate | + | 0.6658 | 66.58% |
| CYP2C9 substrate | - | 0.5617 | 56.17% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | + | 0.8767 | 87.67% |
| CYP2C9 inhibition | - | 0.5140 | 51.40% |
| CYP2C19 inhibition | + | 0.5603 | 56.03% |
| CYP2D6 inhibition | - | 0.7565 | 75.65% |
| CYP1A2 inhibition | - | 0.5446 | 54.46% |
| CYP2C8 inhibition | - | 0.7521 | 75.21% |
| CYP inhibitory promiscuity | + | 0.7834 | 78.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6552 | 65.52% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9884 | 98.84% |
| Skin irritation | - | 0.8236 | 82.36% |
| Skin corrosion | - | 0.9506 | 95.06% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7474 | 74.74% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6040 | 60.40% |
| skin sensitisation | - | 0.9120 | 91.20% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5266 | 52.66% |
| Acute Oral Toxicity (c) | III | 0.5812 | 58.12% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.5777 | 57.77% |
| Thyroid receptor binding | - | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.7237 | 72.37% |
| Aromatase binding | + | 0.7084 | 70.84% |
| PPAR gamma | + | 0.5664 | 56.64% |
| Honey bee toxicity | - | 0.8648 | 86.48% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7960 | 79.60% |
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 | 97.95% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.70% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.90% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.45% | 95.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 94.18% | 90.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.16% | 92.12% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.34% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.58% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.17% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.07% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.69% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.69% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.18% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.30% | 90.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.00% | 92.67% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.87% | 80.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.74% | 98.75% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.22% | 89.92% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.04% | 94.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.97% | 97.64% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.47% | 89.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.39% | 93.03% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 80.68% | 93.10% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.63% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134689867 |
| LOTUS | LTS0146157 |
| wikiData | Q105230005 |