(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-[(1S)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoate
| Internal ID | f5f42315-68b7-429e-98d1-3c8da10b4a7d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-[(1S)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoate |
| SMILES (Canonical) | CC(C(=O)NC(CC1CCC(=O)C(=C1)Cl)C(=O)[O-])[NH3+] |
| SMILES (Isomeric) | C[C@@H](C(=O)N[C@@H](C[C@@H]1CCC(=O)C(=C1)Cl)C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C12H17ClN2O4/c1-6(14)11(17)15-9(12(18)19)5-7-2-3-10(16)8(13)4-7/h4,6-7,9H,2-3,5,14H2,1H3,(H,15,17)(H,18,19)/t6-,7+,9-/m0/s1 |
| InChI Key | IHGHMCQJNXVBNO-OOZYFLPDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H17ClN2O4 |
| Molecular Weight | 288.73 g/mol |
| Exact Mass | 288.0876847 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-[(1S)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2s-2-azaniumylpropanoylamino-3-1s-3-chloro-4-oxocyclohex-2-en-1-ylpropanoate.jpg "2D Structure of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-[(1S)-3-chloro-4-oxocyclohex-2-en-1-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6534 | 65.34% |
| Caco-2 | - | 0.9036 | 90.36% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8235 | 82.35% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.6548 | 65.48% |
| CYP3A4 substrate | + | 0.5385 | 53.85% |
| CYP2C9 substrate | - | 0.5923 | 59.23% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.6018 | 60.18% |
| CYP2C9 inhibition | - | 0.7065 | 70.65% |
| CYP2C19 inhibition | + | 0.5275 | 52.75% |
| CYP2D6 inhibition | - | 0.8691 | 86.91% |
| CYP1A2 inhibition | - | 0.8183 | 81.83% |
| CYP2C8 inhibition | - | 0.9108 | 91.08% |
| CYP inhibitory promiscuity | - | 0.7780 | 77.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7755 | 77.55% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9842 | 98.42% |
| Skin irritation | - | 0.7682 | 76.82% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6131 | 61.31% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6872 | 68.72% |
| skin sensitisation | - | 0.8685 | 86.85% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5305 | 53.05% |
| Acute Oral Toxicity (c) | III | 0.6532 | 65.32% |
| Estrogen receptor binding | + | 0.5357 | 53.57% |
| Androgen receptor binding | - | 0.8225 | 82.25% |
| Thyroid receptor binding | - | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | - | 0.6021 | 60.21% |
| Aromatase binding | - | 0.7792 | 77.92% |
| PPAR gamma | + | 0.5192 | 51.92% |
| Honey bee toxicity | - | 0.8936 | 89.36% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8953 | 89.53% |
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 | 97.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.61% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.61% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.47% | 98.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.67% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.11% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.08% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.48% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.47% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.21% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.18% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.68% | 99.17% |
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 | 139263840 |
| LOTUS | LTS0061835 |
| wikiData | Q105113023 |