7,9-dibromo-N-(5-guanidinopentyl)-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide
| Internal ID | 919a79fd-0533-4913-9607-d037e2fc5dc9 |
| Taxonomy | Organoheterocyclic compounds > Azolines > Isoxazolines |
| IUPAC Name | 7,9-dibromo-N-[5-(diaminomethylideneamino)pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| SMILES (Canonical) | COC1=C(C(C2(CC(=NO2)C(=O)NCCCCCN=C(N)N)C=C1Br)O)Br |
| SMILES (Isomeric) | COC1=C(C(C2(CC(=NO2)C(=O)NCCCCCN=C(N)N)C=C1Br)O)Br |
| InChI | InChI=1S/C16H23Br2N5O4/c1-26-12-9(17)7-16(13(24)11(12)18)8-10(23-27-16)14(25)21-5-3-2-4-6-22-15(19)20/h7,13,24H,2-6,8H2,1H3,(H,21,25)(H4,19,20,22) |
| InChI Key | GCYSDIFCRYTRFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23Br2N5O4 |
| Molecular Weight | 509.20 g/mol |
| Exact Mass | 509.00963 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| NSC666271 |
| 7,9-Dibromo-N-[5-(diaminomethylideneamino)pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| N-(5-((Amino(imino)methyl)amino)pentyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide |
![2D Structure of 7,9-dibromo-N-(5-guanidinopentyl)-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/6ae4ef80-83df-11ee-8193-e58aa058bf81.jpg "2D Structure of 7,9-dibromo-N-(5-guanidinopentyl)-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9549 | 95.49% |
| Caco-2 | - | 0.7170 | 71.70% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5459 | 54.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7321 | 73.21% |
| P-glycoprotein inhibitior | - | 0.7090 | 70.90% |
| P-glycoprotein substrate | + | 0.7789 | 77.89% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8145 | 81.45% |
| CYP3A4 inhibition | - | 0.9147 | 91.47% |
| CYP2C9 inhibition | - | 0.7631 | 76.31% |
| CYP2C19 inhibition | - | 0.7086 | 70.86% |
| CYP2D6 inhibition | - | 0.8675 | 86.75% |
| CYP1A2 inhibition | - | 0.7426 | 74.26% |
| CYP2C8 inhibition | + | 0.4471 | 44.71% |
| CYP inhibitory promiscuity | - | 0.9002 | 90.02% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.8132 | 81.32% |
| Carcinogenicity (trinary) | Non-required | 0.4547 | 45.47% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | - | 0.7496 | 74.96% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7461 | 74.61% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | - | 0.8118 | 81.18% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4808 | 48.08% |
| Acute Oral Toxicity (c) | III | 0.5618 | 56.18% |
| Estrogen receptor binding | + | 0.5367 | 53.67% |
| Androgen receptor binding | - | 0.4850 | 48.50% |
| Thyroid receptor binding | + | 0.7315 | 73.15% |
| Glucocorticoid receptor binding | + | 0.5856 | 58.56% |
| Aromatase binding | + | 0.6039 | 60.39% |
| PPAR gamma | + | 0.6877 | 68.77% |
| Honey bee toxicity | - | 0.8630 | 86.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5162 | 51.62% |
| Fish aquatic toxicity | - | 0.6597 | 65.97% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.03% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.33% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.44% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.39% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.03% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.82% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.84% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.77% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.16% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.66% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 495683 |
| LOTUS | LTS0008215 |
| wikiData | Q105006573 |