(1R,5S)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,6(10),7-trien-11-one
| Internal ID | e1f87b7d-9131-4a33-a1c5-c8c7e01986f2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (1R,5S)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,6(10),7-trien-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11Br2N5O/c12-5-4-6(15-8(5)13)9(19)18-3-1-2-11(18)7(4)16-10(14)17-11/h7,15H,1-3H2,(H3,14,16,17)/t7-,11+/m0/s1 |
| InChI Key | DDCWMFYLYYJVTF-WRWORJQWSA-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 | 0.70 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,5S)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,6(10),7-trien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/531142f0-86e1-11ee-8cad-fd96eda85d89.jpg "2D Structure of (1R,5S)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,6(10),7-trien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | - | 0.5478 | 54.78% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.3654 | 36.54% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9292 | 92.92% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8248 | 82.48% |
| P-glycoprotein inhibitior | - | 0.9159 | 91.59% |
| P-glycoprotein substrate | - | 0.6162 | 61.62% |
| CYP3A4 substrate | + | 0.5432 | 54.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8251 | 82.51% |
| CYP3A4 inhibition | - | 0.8427 | 84.27% |
| CYP2C9 inhibition | - | 0.8424 | 84.24% |
| CYP2C19 inhibition | - | 0.7669 | 76.69% |
| CYP2D6 inhibition | - | 0.7967 | 79.67% |
| CYP1A2 inhibition | + | 0.5645 | 56.45% |
| CYP2C8 inhibition | - | 0.8306 | 83.06% |
| CYP inhibitory promiscuity | - | 0.8922 | 89.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8822 | 88.22% |
| Carcinogenicity (trinary) | Non-required | 0.6520 | 65.20% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | - | 0.7538 | 75.38% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4742 | 47.42% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8416 | 84.16% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6367 | 63.67% |
| Acute Oral Toxicity (c) | III | 0.4547 | 45.47% |
| Estrogen receptor binding | + | 0.6363 | 63.63% |
| Androgen receptor binding | + | 0.5899 | 58.99% |
| Thyroid receptor binding | + | 0.7025 | 70.25% |
| Glucocorticoid receptor binding | + | 0.8202 | 82.02% |
| Aromatase binding | + | 0.5206 | 52.06% |
| PPAR gamma | + | 0.8793 | 87.93% |
| Honey bee toxicity | - | 0.8289 | 82.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6143 | 61.43% |
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 | 97.41% | 95.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.29% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.25% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.88% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.53% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.11% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.29% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.82% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.75% | 97.09% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 91.07% | 97.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.95% | 96.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.66% | 94.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.75% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.36% | 97.25% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 88.68% | 98.99% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.68% | 89.63% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.62% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.45% | 99.23% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 88.45% | 99.29% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.93% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.47% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.31% | 93.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.03% | 96.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.95% | 94.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.37% | 93.04% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.03% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.56% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.97% | 90.24% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.33% | 95.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.13% | 82.69% |
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| PubChem | 11258823 |
| LOTUS | LTS0267343 |
| wikiData | Q104976225 |