6-[(5-Acetamido-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Internal ID | 14a14c12-a7c6-4c0c-8e7b-9fc3da60e900 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 6-[(5-acetamido-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC(CCCC(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CC(=O)NC(CCCC(=O)NC1C2N(C1=O)C(C(S2)(C)C)C(=O)O)C(=O)O |
| InChI | InChI=1S/C16H23N3O7S/c1-7(20)17-8(14(23)24)5-4-6-9(21)18-10-12(22)19-11(15(25)26)16(2,3)27-13(10)19/h8,10-11,13H,4-6H2,1-3H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26) |
| InChI Key | YQOJKNZHJAWIBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23N3O7S |
| Molecular Weight | 401.40 g/mol |
| Exact Mass | 401.12567125 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[(5-Acetamido-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cd409fb0-8112-11ee-886c-d58462f8fdee.jpg "2D Structure of 6-[(5-Acetamido-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9624 | 96.24% |
| Caco-2 | - | 0.9250 | 92.50% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Lysosomes | 0.4873 | 48.73% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8888 | 88.88% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.9049 | 90.49% |
| P-glycoprotein inhibitior | - | 0.7832 | 78.32% |
| P-glycoprotein substrate | - | 0.6185 | 61.85% |
| CYP3A4 substrate | + | 0.6315 | 63.15% |
| CYP2C9 substrate | - | 0.8274 | 82.74% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.7338 | 73.38% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.8610 | 86.10% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.8786 | 87.86% |
| CYP2C8 inhibition | - | 0.9698 | 96.98% |
| CYP inhibitory promiscuity | - | 0.9621 | 96.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6373 | 63.73% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9788 | 97.88% |
| Skin irritation | - | 0.7531 | 75.31% |
| Skin corrosion | - | 0.9043 | 90.43% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7636 | 76.36% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5573 | 55.73% |
| skin sensitisation | - | 0.6272 | 62.72% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7417 | 74.17% |
| Acute Oral Toxicity (c) | III | 0.4697 | 46.97% |
| Estrogen receptor binding | - | 0.6891 | 68.91% |
| Androgen receptor binding | - | 0.7863 | 78.63% |
| Thyroid receptor binding | - | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | - | 0.5416 | 54.16% |
| Aromatase binding | - | 0.6623 | 66.23% |
| PPAR gamma | - | 0.6095 | 60.95% |
| Honey bee toxicity | - | 0.8593 | 85.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.6624 | 66.24% |
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 | 98.34% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.00% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.69% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.64% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.77% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.63% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.34% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.37% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.63% | 98.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.81% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.42% | 96.90% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.29% | 95.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.98% | 94.33% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.69% | 88.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53462350 |
| LOTUS | LTS0274641 |
| wikiData | Q104201980 |