3-Hydroxy-5-guanidino-2-(2-oxoazetidin-1-yl)pentanoic acid
| Internal ID | cb6387ae-6725-46a8-9192-f2e450b919c2 |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Monobactams |
| IUPAC Name | 5-(diaminomethylideneamino)-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12) |
| InChI Key | MPNWPLYZGCKKFY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H16N4O4 |
| Molecular Weight | 244.25 g/mol |
| Exact Mass | 244.11715500 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -2.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| SCHEMBL8376735 |
| MPNWPLYZGCKKFY-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7885 | 78.85% |
| Caco-2 | - | 0.7584 | 75.84% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6422 | 64.22% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9594 | 95.94% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8853 | 88.53% |
| P-glycoprotein inhibitior | - | 0.9634 | 96.34% |
| P-glycoprotein substrate | - | 0.8087 | 80.87% |
| CYP3A4 substrate | - | 0.5752 | 57.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8207 | 82.07% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.9117 | 91.17% |
| CYP2C19 inhibition | - | 0.8563 | 85.63% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | - | 0.8466 | 84.66% |
| CYP2C8 inhibition | - | 0.9822 | 98.22% |
| CYP inhibitory promiscuity | - | 0.9967 | 99.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5609 | 56.09% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.5836 | 58.36% |
| Skin irritation | - | 0.7322 | 73.22% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7148 | 71.48% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5088 | 50.88% |
| skin sensitisation | - | 0.8599 | 85.99% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7296 | 72.96% |
| Acute Oral Toxicity (c) | III | 0.5475 | 54.75% |
| Estrogen receptor binding | - | 0.6048 | 60.48% |
| Androgen receptor binding | - | 0.7157 | 71.57% |
| Thyroid receptor binding | - | 0.6581 | 65.81% |
| Glucocorticoid receptor binding | - | 0.6399 | 63.99% |
| Aromatase binding | - | 0.6925 | 69.25% |
| PPAR gamma | + | 0.6645 | 66.45% |
| Honey bee toxicity | - | 0.9445 | 94.45% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.9479 | 94.79% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.51% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.18% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.52% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.48% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.95% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.91% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.26% | 86.33% |
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 | 5120670 |
| LOTUS | LTS0193185 |
| wikiData | Q105169638 |