4-(2-amino-1H-imidazol-5-yl)-3-bromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
| Internal ID | 78b6410d-4d87-428e-83df-17ae83e03e7e |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | 4-(2-amino-1H-imidazol-5-yl)-3-bromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one |
| SMILES (Canonical) | C1C=C(C2=C(C(=O)N1)NC=C2Br)C3=CN=C(N3)N |
| SMILES (Isomeric) | C1C=C(C2=C(C(=O)N1)NC=C2Br)C3=CN=C(N3)N |
| InChI | InChI=1S/C11H10BrN5O/c12-6-3-15-9-8(6)5(1-2-14-10(9)18)7-4-16-11(13)17-7/h1,3-4,15H,2H2,(H,14,18)(H3,13,16,17) |
| InChI Key | ZQPORTJXDDLMGI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10BrN5O |
| Molecular Weight | 308.13 g/mol |
| Exact Mass | 307.00687 g/mol |
| Topological Polar Surface Area (TPSA) | 99.60 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-(2-amino-1H-imidazol-5-yl)-3-bromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-2-amino-1h-imidazol-5-yl-3-bromo-67-dihydro-1h-pyrrolo23-cazepin-8-one.jpg "2D Structure of 4-(2-amino-1H-imidazol-5-yl)-3-bromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.5961 | 59.61% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3627 | 36.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9538 | 95.38% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5677 | 56.77% |
| P-glycoprotein inhibitior | - | 0.9376 | 93.76% |
| P-glycoprotein substrate | - | 0.7256 | 72.56% |
| CYP3A4 substrate | - | 0.5280 | 52.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.7729 | 77.29% |
| CYP2C9 inhibition | - | 0.6738 | 67.38% |
| CYP2C19 inhibition | - | 0.6146 | 61.46% |
| CYP2D6 inhibition | - | 0.8207 | 82.07% |
| CYP1A2 inhibition | + | 0.6310 | 63.10% |
| CYP2C8 inhibition | - | 0.7793 | 77.93% |
| CYP inhibitory promiscuity | - | 0.8076 | 80.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7961 | 79.61% |
| Carcinogenicity (trinary) | Non-required | 0.5331 | 53.31% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7023 | 70.23% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8604 | 86.04% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6121 | 61.21% |
| Acute Oral Toxicity (c) | III | 0.5852 | 58.52% |
| Estrogen receptor binding | + | 0.7382 | 73.82% |
| Androgen receptor binding | + | 0.6228 | 62.28% |
| Thyroid receptor binding | + | 0.7125 | 71.25% |
| Glucocorticoid receptor binding | + | 0.7507 | 75.07% |
| Aromatase binding | + | 0.7439 | 74.39% |
| PPAR gamma | + | 0.7322 | 73.22% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7461 | 74.61% |
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 | 95.35% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.85% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.66% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.05% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.17% | 92.88% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 88.64% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.39% | 98.75% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 88.37% | 91.38% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 88.20% | 95.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 88.11% | 88.84% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.93% | 91.11% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 85.57% | 96.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.40% | 90.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 85.04% | 81.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.78% | 88.56% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 84.74% | 93.53% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.63% | 83.10% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.36% | 80.96% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.06% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.75% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.90% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.93% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.53% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10788337 |
| LOTUS | LTS0042473 |
| wikiData | Q105381630 |