4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
| Internal ID | 50b77fbc-2e73-4b4c-9216-ef75bbc7401b |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | 4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one |
| SMILES (Canonical) | C1CNC(=O)C2=C(C1=C3C(=O)NC(=N3)N)C(=C(N2)Br)Br |
| SMILES (Isomeric) | C1CNC(=O)C2=C(C1=C3C(=O)NC(=N3)N)C(=C(N2)Br)Br |
| InChI | InChI=1S/C11H9Br2N5O2/c12-5-4-3(6-10(20)18-11(14)17-6)1-2-15-9(19)7(4)16-8(5)13/h16H,1-2H2,(H,15,19)(H3,14,17,18,20) |
| InChI Key | ZITKTAJHKVYGTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H9Br2N5O2 |
| Molecular Weight | 403.03 g/mol |
| Exact Mass | 402.91025 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-2-amino-5-oxo-1h-imidazol-4-ylidene-23-dibromo-1567-tetrahydropyrrolo23-cazepin-8-one.jpg "2D Structure of 4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.6688 | 66.88% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.4204 | 42.04% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9479 | 94.79% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7187 | 71.87% |
| P-glycoprotein inhibitior | - | 0.8865 | 88.65% |
| P-glycoprotein substrate | - | 0.7438 | 74.38% |
| CYP3A4 substrate | + | 0.5185 | 51.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8348 | 83.48% |
| CYP3A4 inhibition | - | 0.5949 | 59.49% |
| CYP2C9 inhibition | - | 0.6866 | 68.66% |
| CYP2C19 inhibition | - | 0.6057 | 60.57% |
| CYP2D6 inhibition | - | 0.8268 | 82.68% |
| CYP1A2 inhibition | + | 0.5130 | 51.30% |
| CYP2C8 inhibition | - | 0.8117 | 81.17% |
| CYP inhibitory promiscuity | - | 0.8137 | 81.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7522 | 75.22% |
| Carcinogenicity (trinary) | Non-required | 0.5720 | 57.20% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.8372 | 83.72% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5641 | 56.41% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5488 | 54.88% |
| Acute Oral Toxicity (c) | III | 0.5660 | 56.60% |
| Estrogen receptor binding | - | 0.5652 | 56.52% |
| Androgen receptor binding | + | 0.5192 | 51.92% |
| Thyroid receptor binding | - | 0.4915 | 49.15% |
| Glucocorticoid receptor binding | + | 0.7218 | 72.18% |
| Aromatase binding | - | 0.6442 | 64.42% |
| PPAR gamma | + | 0.7866 | 78.66% |
| Honey bee toxicity | - | 0.8103 | 81.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5091 | 50.91% |
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 |
|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 97.48% | 95.72% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 97.47% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 93.08% | 95.20% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.99% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.36% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.12% | 83.82% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.05% | 96.00% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 88.02% | 91.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.88% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.19% | 94.75% |
| CHEMBL4598 | Q13043 | Serine/threonine-protein kinase MST1 | 86.86% | 96.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.68% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.87% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.08% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.71% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.32% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.34% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.37% | 93.04% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 82.34% | 81.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.00% | 96.38% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.73% | 80.96% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.81% | 80.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.27% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137161780 |
| LOTUS | LTS0162036 |
| wikiData | Q105377471 |