3-[1-[[2-[2-[2-(Hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate
| Internal ID | af9589c9-feca-4bca-8e5d-fdab6eedc90a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 3-[1-[[2-[2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44N6O6/c1-4-6-7-10-19(17-23(34)30-39)26(36)32-21(11-8-14-28-32)25(35)29-24(18(3)5-2)20-13-16-31-15-9-12-22(27(37)38)33(20)31/h13,16,18-19,21-22,24,28H,4-12,14-15,17H2,1-3H3,(H3-,29,30,34,35,37,38,39) |
| InChI Key | ZWXPBQLKZALQOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44N6O6 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.33223314 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 3-[1-[[2-[2-[2-(Hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/25c5af30-87c2-11ee-91fd-e9c8f36f684e.jpg "2D Structure of 3-[1-[[2-[2-[2-(Hydroxyamino)-2-oxoethyl]heptanoyl]diazinane-3-carbonyl]amino]-2-methylbutyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6412 | 64.12% |
| Caco-2 | - | 0.8584 | 85.84% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5451 | 54.51% |
| OATP2B1 inhibitior | - | 0.7159 | 71.59% |
| OATP1B1 inhibitior | + | 0.8600 | 86.00% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6547 | 65.47% |
| P-glycoprotein inhibitior | + | 0.6317 | 63.17% |
| P-glycoprotein substrate | + | 0.7809 | 78.09% |
| CYP3A4 substrate | + | 0.6848 | 68.48% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.6755 | 67.55% |
| CYP2C9 inhibition | - | 0.6479 | 64.79% |
| CYP2C19 inhibition | - | 0.6884 | 68.84% |
| CYP2D6 inhibition | - | 0.8211 | 82.11% |
| CYP1A2 inhibition | - | 0.8103 | 81.03% |
| CYP2C8 inhibition | + | 0.4757 | 47.57% |
| CYP inhibitory promiscuity | - | 0.8303 | 83.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5466 | 54.66% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7739 | 77.39% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7473 | 74.73% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | + | 0.6722 | 67.22% |
| Androgen receptor binding | + | 0.7613 | 76.13% |
| Thyroid receptor binding | + | 0.5254 | 52.54% |
| Glucocorticoid receptor binding | + | 0.6050 | 60.50% |
| Aromatase binding | + | 0.6163 | 61.63% |
| PPAR gamma | + | 0.5263 | 52.63% |
| Honey bee toxicity | - | 0.8626 | 86.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5820 | 58.20% |
| Fish aquatic toxicity | + | 0.9237 | 92.37% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.47% | 98.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.28% | 94.66% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 98.91% | 92.12% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.80% | 97.25% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 98.46% | 94.50% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 97.01% | 97.29% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.95% | 96.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.46% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.37% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.15% | 97.09% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 92.95% | 97.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.26% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.18% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.69% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.86% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.74% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.94% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.99% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.85% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.44% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.47% | 91.81% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.44% | 93.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.40% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.83% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.42% | 92.88% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.29% | 98.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.10% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.96% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.17% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.99% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.86% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.55% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.46% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.38% | 92.86% |
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 | 10053246 |
| LOTUS | LTS0152403 |
| wikiData | Q27149204 |