12-Amino-4-bromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one
| Internal ID | aac5e0d6-a57b-4386-949e-e79ac1949287 |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | 12-amino-4-bromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one |
| SMILES (Canonical) | C1C2=NC(=NC=C2C3=C(C(=O)N1)NC(=C3)Br)N |
| SMILES (Isomeric) | C1C2=NC(=NC=C2C3=C(C(=O)N1)NC(=C3)Br)N |
| InChI | InChI=1S/C10H8BrN5O/c11-7-1-4-5-2-14-10(12)15-6(5)3-13-9(17)8(4)16-7/h1-2,16H,3H2,(H,13,17)(H2,12,14,15) |
| InChI Key | KEIQPGDVLYNECO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H8BrN5O |
| Molecular Weight | 294.11 g/mol |
| Exact Mass | 292.99122 g/mol |
| Topological Polar Surface Area (TPSA) | 96.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 12-Amino-4-bromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/12-amino-4-bromo-581113-tetrazatricyclo840026tetradeca-1142631012-pentaen-7-one.jpg "2D Structure of 12-Amino-4-bromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.6482 | 64.82% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.3792 | 37.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9613 | 96.13% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7550 | 75.50% |
| P-glycoprotein inhibitior | - | 0.9549 | 95.49% |
| P-glycoprotein substrate | - | 0.6595 | 65.95% |
| CYP3A4 substrate | - | 0.5666 | 56.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.7510 | 75.10% |
| CYP2C9 inhibition | - | 0.9000 | 90.00% |
| CYP2C19 inhibition | - | 0.8335 | 83.35% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | + | 0.6840 | 68.40% |
| CYP2C8 inhibition | - | 0.7242 | 72.42% |
| CYP inhibitory promiscuity | - | 0.8882 | 88.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8122 | 81.22% |
| Carcinogenicity (trinary) | Non-required | 0.6027 | 60.27% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9219 | 92.19% |
| Skin irritation | - | 0.7603 | 76.03% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6365 | 63.65% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6795 | 67.95% |
| skin sensitisation | - | 0.8794 | 87.94% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5945 | 59.45% |
| Acute Oral Toxicity (c) | III | 0.6200 | 62.00% |
| Estrogen receptor binding | + | 0.5477 | 54.77% |
| Androgen receptor binding | - | 0.4921 | 49.21% |
| Thyroid receptor binding | + | 0.7726 | 77.26% |
| Glucocorticoid receptor binding | + | 0.7319 | 73.19% |
| Aromatase binding | + | 0.6701 | 67.01% |
| PPAR gamma | + | 0.8015 | 80.15% |
| Honey bee toxicity | - | 0.8504 | 85.04% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.6913 | 69.13% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 98.15% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.88% | 94.75% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 92.34% | 95.72% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 92.24% | 96.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.65% | 95.69% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 89.68% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.50% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.75% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.90% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.04% | 98.75% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 85.74% | 96.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 85.51% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.51% | 96.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.98% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.97% | 91.11% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.76% | 81.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.24% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.20% | 95.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.90% | 90.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.86% | 80.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.62% | 81.11% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.52% | 88.84% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.32% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.14% | 94.42% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.85% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
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 | 71496945 |
| LOTUS | LTS0020915 |
| wikiData | Q105139980 |