Szentirazine
| Internal ID | 3b3062fa-24cf-4e7f-8d33-97ea39529129 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | N-carbamoyl-2-[(2S,5Z)-5-(1H-indol-3-ylmethylidene)-3,6-dioxopiperazin-2-yl]acetamide |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)C=C3C(=O)NC(C(=O)N3)CC(=O)NC(=O)N |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)/C=C\3/C(=O)N[C@H](C(=O)N3)CC(=O)NC(=O)N |
| InChI | InChI=1S/C16H15N5O4/c17-16(25)21-13(22)6-12-15(24)19-11(14(23)20-12)5-8-7-18-10-4-2-1-3-9(8)10/h1-5,7,12,18H,6H2,(H,19,24)(H,20,23)(H3,17,21,22,25)/b11-5-/t12-/m0/s1 |
| InChI Key | PVGDIYLDSVXOJN-QJGQKNTRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H15N5O4 |
| Molecular Weight | 341.32 g/mol |
| Exact Mass | 341.11240398 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9622 | 96.22% |
| Caco-2 | - | 0.8689 | 86.89% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5064 | 50.64% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8910 | 89.10% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | + | 0.8023 | 80.23% |
| P-glycoprotein inhibitior | - | 0.7961 | 79.61% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8339 | 83.39% |
| CYP3A4 inhibition | - | 0.6470 | 64.70% |
| CYP2C9 inhibition | - | 0.8376 | 83.76% |
| CYP2C19 inhibition | - | 0.8250 | 82.50% |
| CYP2D6 inhibition | - | 0.8903 | 89.03% |
| CYP1A2 inhibition | - | 0.7624 | 76.24% |
| CYP2C8 inhibition | + | 0.5592 | 55.92% |
| CYP inhibitory promiscuity | - | 0.8576 | 85.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9959 | 99.59% |
| Skin irritation | - | 0.8128 | 81.28% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3918 | 39.18% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7109 | 71.09% |
| Acute Oral Toxicity (c) | III | 0.6025 | 60.25% |
| Estrogen receptor binding | + | 0.6118 | 61.18% |
| Androgen receptor binding | + | 0.6978 | 69.78% |
| Thyroid receptor binding | - | 0.6221 | 62.21% |
| Glucocorticoid receptor binding | + | 0.7447 | 74.47% |
| Aromatase binding | - | 0.4850 | 48.50% |
| PPAR gamma | + | 0.7731 | 77.31% |
| Honey bee toxicity | - | 0.8401 | 84.01% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.6317 | 63.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.68% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.65% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 95.58% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.39% | 94.45% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 90.19% | 81.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.18% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.88% | 96.09% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 88.54% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.52% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.64% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.54% | 89.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.39% | 88.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.60% | 98.75% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.27% | 80.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.30% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.18% | 97.09% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 80.19% | 98.33% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 80.08% | 91.00% |
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 | 146682175 |
| LOTUS | LTS0083929 |
| wikiData | Q105215434 |