(1S,5R)-3-amino-7,8-dibromo-9-methyl-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,6(10),7-trien-11-one
| Internal ID | 745cfeb4-143c-4e5b-8c7f-a085490becbf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (1S,5R)-3-amino-7,8-dibromo-9-methyl-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/C12H13Br2N5O/c1-18-7-5(6(13)9(18)14)8-12(17-11(15)16-8)3-2-4-19(12)10(7)20/h8H,2-4H2,1H3,(H3,15,16,17)/t8-,12+/m1/s1 |
| InChI Key | RSEQTLWKMNSLEF-PELKAZGASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H13Br2N5O |
| Molecular Weight | 403.07 g/mol |
| Exact Mass | 402.94664 g/mol |
| Topological Polar Surface Area (TPSA) | 75.70 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,5R)-3-amino-7,8-dibromo-9-methyl-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/c13b14d0-86a6-11ee-96b3-4567c5dab5a6.jpg "2D Structure of (1S,5R)-3-amino-7,8-dibromo-9-methyl-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 | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.5541 | 55.41% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4209 | 42.09% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9313 | 93.13% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8986 | 89.86% |
| P-glycoprotein inhibitior | - | 0.8823 | 88.23% |
| P-glycoprotein substrate | - | 0.5454 | 54.54% |
| CYP3A4 substrate | + | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.6926 | 69.26% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.7908 | 79.08% |
| CYP2D6 inhibition | - | 0.8520 | 85.20% |
| CYP1A2 inhibition | + | 0.5920 | 59.20% |
| CYP2C8 inhibition | - | 0.8976 | 89.76% |
| CYP inhibitory promiscuity | - | 0.9249 | 92.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8522 | 85.22% |
| Carcinogenicity (trinary) | Non-required | 0.6788 | 67.88% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.7617 | 76.17% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3698 | 36.98% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8441 | 84.41% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.4858 | 48.58% |
| Acute Oral Toxicity (c) | III | 0.5138 | 51.38% |
| Estrogen receptor binding | + | 0.5959 | 59.59% |
| Androgen receptor binding | + | 0.5905 | 59.05% |
| Thyroid receptor binding | + | 0.7997 | 79.97% |
| Glucocorticoid receptor binding | + | 0.8705 | 87.05% |
| Aromatase binding | + | 0.6057 | 60.57% |
| PPAR gamma | + | 0.7837 | 78.37% |
| Honey bee toxicity | - | 0.8646 | 86.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6300 | 63.00% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.05% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.39% | 93.99% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.10% | 95.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.96% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.35% | 89.63% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.29% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.82% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.37% | 94.42% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 88.31% | 98.99% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.31% | 95.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.25% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.01% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.47% | 93.40% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.92% | 96.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.90% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.80% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.76% | 93.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.63% | 90.24% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.40% | 94.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.37% | 93.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.96% | 80.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 83.24% | 96.01% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.02% | 94.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 82.01% | 97.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.71% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.56% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.05% | 93.04% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.55% | 86.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.37% | 91.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.10% | 83.82% |
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 | 10927557 |
| LOTUS | LTS0144878 |
| wikiData | Q105244599 |