3-Amino-8,9-dibromo-2,4,7,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),8-trien-11-one
| Internal ID | ed7c8611-73b2-4641-a9b5-f601e53c7291 |
| Taxonomy | Organohalogen compounds > Aryl halides > Aryl bromides |
| IUPAC Name | 3-amino-8,9-dibromo-2,4,7,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),8-trien-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11Br2N5O/c12-5-4-6(15-8(5)13)7-11(17-10(14)16-7)2-1-3-18(11)9(4)19/h7,15H,1-3H2,(H3,14,16,17) |
| InChI Key | UNBLRWONXQVSJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H11Br2N5O |
| Molecular Weight | 389.05 g/mol |
| Exact Mass | 388.93099 g/mol |
| Topological Polar Surface Area (TPSA) | 86.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3-Amino-8,9-dibromo-2,4,7,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),8-trien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-amino-89-dibromo-24712-tetrazatetracyclo10300150610pentadeca-36108-trien-11-one.jpg "2D Structure of 3-Amino-8,9-dibromo-2,4,7,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),8-trien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | - | 0.6665 | 66.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4253 | 42.53% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9248 | 92.48% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6358 | 63.58% |
| P-glycoprotein inhibitior | - | 0.8931 | 89.31% |
| P-glycoprotein substrate | - | 0.7134 | 71.34% |
| CYP3A4 substrate | + | 0.5474 | 54.74% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.8394 | 83.94% |
| CYP2C9 inhibition | - | 0.8349 | 83.49% |
| CYP2C19 inhibition | - | 0.7365 | 73.65% |
| CYP2D6 inhibition | - | 0.7245 | 72.45% |
| CYP1A2 inhibition | - | 0.5099 | 50.99% |
| CYP2C8 inhibition | - | 0.8361 | 83.61% |
| CYP inhibitory promiscuity | - | 0.8740 | 87.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8722 | 87.22% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9430 | 94.30% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6748 | 67.48% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8456 | 84.56% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5778 | 57.78% |
| Acute Oral Toxicity (c) | III | 0.4704 | 47.04% |
| Estrogen receptor binding | + | 0.7354 | 73.54% |
| Androgen receptor binding | + | 0.6321 | 63.21% |
| Thyroid receptor binding | + | 0.6557 | 65.57% |
| Glucocorticoid receptor binding | + | 0.8428 | 84.28% |
| Aromatase binding | + | 0.5396 | 53.96% |
| PPAR gamma | + | 0.9030 | 90.30% |
| Honey bee toxicity | - | 0.8556 | 85.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6081 | 60.81% |
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 |
|---|---|---|---|---|
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 98.78% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.39% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.02% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 91.43% | 99.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.21% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.46% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.44% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.99% | 99.23% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.11% | 95.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.70% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.97% | 94.78% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.45% | 94.42% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.36% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.03% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.99% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.77% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.58% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.88% | 80.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.45% | 82.69% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.18% | 94.50% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.06% | 98.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.90% | 93.40% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.37% | 80.78% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 82.37% | 93.53% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.32% | 98.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.53% | 90.24% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.31% | 99.17% |
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| PubChem | 74425573 |
| LOTUS | LTS0274121 |
| wikiData | Q105275893 |