(1S,5R)-3-amino-8-bromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,7,9-trien-11-one
| Internal ID | 6be8879d-ab5d-4ed4-ad84-6e9238401189 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (1S,5R)-3-amino-8-bromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,7,9-trien-11-one |
| SMILES (Canonical) | C1CC23C(NC(=N2)N)N4C=C(C=C4C(=O)N3C1)Br |
| SMILES (Isomeric) | C1C[C@]23[C@H](NC(=N2)N)N4C=C(C=C4C(=O)N3C1)Br |
| InChI | InChI=1S/C11H12BrN5O/c12-6-4-7-8(18)17-3-1-2-11(17)9(16(7)5-6)14-10(13)15-11/h4-5,9H,1-3H2,(H3,13,14,15)/t9-,11+/m1/s1 |
| InChI Key | ANCHLEBCUYPRNH-KOLCDFICSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12BrN5O |
| Molecular Weight | 310.15 g/mol |
| Exact Mass | 309.02252 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,5R)-3-amino-8-bromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,7,9-trien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s5r-3-amino-8-bromo-24612-tetrazatetracyclo10300150610pentadeca-279-trien-11-one.jpg "2D Structure of (1S,5R)-3-amino-8-bromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,7,9-trien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.5305 | 53.05% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4061 | 40.61% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9401 | 94.01% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9492 | 94.92% |
| P-glycoprotein inhibitior | - | 0.9378 | 93.78% |
| P-glycoprotein substrate | - | 0.5303 | 53.03% |
| CYP3A4 substrate | - | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.8568 | 85.68% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.7835 | 78.35% |
| CYP2D6 inhibition | - | 0.8570 | 85.70% |
| CYP1A2 inhibition | + | 0.6024 | 60.24% |
| CYP2C8 inhibition | - | 0.8974 | 89.74% |
| CYP inhibitory promiscuity | - | 0.9252 | 92.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8522 | 85.22% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9881 | 98.81% |
| Skin irritation | - | 0.7570 | 75.70% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3826 | 38.26% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8462 | 84.62% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7711 | 77.11% |
| Acute Oral Toxicity (c) | III | 0.4721 | 47.21% |
| Estrogen receptor binding | - | 0.6136 | 61.36% |
| Androgen receptor binding | + | 0.5409 | 54.09% |
| Thyroid receptor binding | + | 0.6640 | 66.40% |
| Glucocorticoid receptor binding | + | 0.6936 | 69.36% |
| Aromatase binding | + | 0.7068 | 70.68% |
| PPAR gamma | + | 0.7142 | 71.42% |
| Honey bee toxicity | - | 0.8334 | 83.34% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6608 | 66.08% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.39% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.82% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.69% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 93.12% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.70% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.37% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.89% | 93.99% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.05% | 95.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.38% | 90.71% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 87.72% | 80.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.39% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.29% | 90.08% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.02% | 95.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.20% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 84.63% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.62% | 80.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.78% | 94.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.29% | 93.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.08% | 99.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.38% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.53% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.23% | 95.89% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 81.06% | 97.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.95% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.85% | 91.03% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.73% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.46% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.42% | 93.03% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.36% | 86.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.14% | 95.51% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24805348 |
| LOTUS | LTS0164745 |
| wikiData | Q104401637 |