(1R,5R)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one
| Internal ID | 772c5775-fd7d-4121-a5e2-c8587aac9679 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (1R,5R)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(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-/m1/s1 |
| InChI Key | DDCWMFYLYYJVTF-RDDDGLTNSA-N |
| Popularity | 2 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 | 0.90 |
| 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,5R)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/6cb422a0-8417-11ee-a131-e3abdc61cf40.jpg "2D Structure of (1R,5R)-3-amino-7,8-dibromo-2,4,9,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-3,6(10),7-trien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.4877 | 48.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.3788 | 37.88% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9388 | 93.88% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5591 | 55.91% |
| P-glycoprotein inhibitior | - | 0.9042 | 90.42% |
| P-glycoprotein substrate | - | 0.6658 | 66.58% |
| CYP3A4 substrate | + | 0.5422 | 54.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8251 | 82.51% |
| CYP3A4 inhibition | - | 0.8047 | 80.47% |
| CYP2C9 inhibition | - | 0.8266 | 82.66% |
| CYP2C19 inhibition | - | 0.7443 | 74.43% |
| CYP2D6 inhibition | - | 0.8215 | 82.15% |
| CYP1A2 inhibition | + | 0.5996 | 59.96% |
| CYP2C8 inhibition | - | 0.8403 | 84.03% |
| CYP inhibitory promiscuity | - | 0.8785 | 87.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8522 | 85.22% |
| Carcinogenicity (trinary) | Non-required | 0.6363 | 63.63% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9593 | 95.93% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4213 | 42.13% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | III | 0.4767 | 47.67% |
| Estrogen receptor binding | + | 0.7771 | 77.71% |
| Androgen receptor binding | + | 0.6263 | 62.63% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.8550 | 85.50% |
| Aromatase binding | + | 0.5726 | 57.26% |
| PPAR gamma | + | 0.9214 | 92.14% |
| Honey bee toxicity | - | 0.8522 | 85.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6226 | 62.26% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.02% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.56% | 95.69% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 93.54% | 99.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.98% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.24% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.21% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.97% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.83% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.47% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.45% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.02% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.10% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.89% | 93.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.81% | 95.88% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.49% | 94.78% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.43% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.31% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.33% | 93.04% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.55% | 94.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.44% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.27% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.89% | 94.42% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.79% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.67% | 83.82% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.88% | 90.24% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.74% | 98.99% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.66% | 98.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.53% | 92.94% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.24% | 80.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.37% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163188904 |
| LOTUS | LTS0116694 |
| wikiData | Q104976217 |