(1S,5R)-3-amino-8,9-dibromo-2,4,7,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,6(10),8-trien-11-one
| Internal ID | 0a3ebad1-9859-4a6b-b3e0-05cf0c81b98a |
| Taxonomy | Organohalogen compounds > Aryl halides > Aryl bromides |
| IUPAC Name | (1S,5R)-3-amino-8,9-dibromo-2,4,7,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,6(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)/t7-,11+/m1/s1 |
| InChI Key | UNBLRWONXQVSJZ-HQJQHLMTSA-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 | 0.40 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,5R)-3-amino-8,9-dibromo-2,4,7,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,6(10),8-trien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/72d26ea0-8592-11ee-b6b6-3f02030c3152.jpg "2D Structure of (1S,5R)-3-amino-8,9-dibromo-2,4,7,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,6(10),8-trien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.6787 | 67.87% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4224 | 42.24% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9298 | 92.98% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7871 | 78.71% |
| P-glycoprotein inhibitior | - | 0.9065 | 90.65% |
| P-glycoprotein substrate | - | 0.6819 | 68.19% |
| CYP3A4 substrate | + | 0.5558 | 55.58% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.8803 | 88.03% |
| CYP2C9 inhibition | - | 0.8491 | 84.91% |
| CYP2C19 inhibition | - | 0.7510 | 75.10% |
| CYP2D6 inhibition | - | 0.7942 | 79.42% |
| CYP1A2 inhibition | - | 0.5301 | 53.01% |
| CYP2C8 inhibition | - | 0.8218 | 82.18% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8622 | 86.22% |
| Carcinogenicity (trinary) | Non-required | 0.6219 | 62.19% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | - | 0.7545 | 75.45% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6745 | 67.45% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5850 | 58.50% |
| Acute Oral Toxicity (c) | III | 0.4468 | 44.68% |
| Estrogen receptor binding | + | 0.6388 | 63.88% |
| Androgen receptor binding | + | 0.6375 | 63.75% |
| Thyroid receptor binding | + | 0.7201 | 72.01% |
| Glucocorticoid receptor binding | + | 0.8863 | 88.63% |
| Aromatase binding | + | 0.6049 | 60.49% |
| PPAR gamma | + | 0.8772 | 87.72% |
| Honey bee toxicity | - | 0.8303 | 83.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4639 | 46.39% |
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 | 98.91% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.59% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.18% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.34% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.54% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.42% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.05% | 93.40% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.74% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 90.84% | 97.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.59% | 99.23% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.39% | 94.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.32% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.68% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.39% | 95.56% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.68% | 98.99% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.63% | 94.78% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 85.38% | 99.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.38% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.04% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.75% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.50% | 92.94% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.18% | 90.24% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.66% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.43% | 97.56% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.24% | 95.88% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.33% | 98.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.27% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.12% | 98.95% |
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compound!
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| PubChem | 25170157 |
| LOTUS | LTS0240189 |
| wikiData | Q105275892 |