(2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid
| Internal ID | 0cc12335-9cee-41f1-a77e-6cd0a2b5a9f9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid |
| SMILES (Canonical) | CC(=CC=C1C=CC2=C1C=CC=N2)SCC(C(=O)O)NC(=O)C |
| SMILES (Isomeric) | C/C(=C\C=C/1\C=CC2=C1C=CC=N2)/SC[C@@H](C(=O)O)NC(=O)C |
| InChI | InChI=1S/C17H18N2O3S/c1-11(23-10-16(17(21)22)19-12(2)20)5-6-13-7-8-15-14(13)4-3-9-18-15/h3-9,16H,10H2,1-2H3,(H,19,20)(H,21,22)/b11-5+,13-6-/t16-/m0/s1 |
| InChI Key | RDOAILCTQUQNDX-KUPVZEOPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18N2O3S |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.10381361 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-acetamido-3-e4z-4-cyclopentabpyridin-5-ylidenebut-2-en-2-ylsulfanylpropanoic-acid.jpg "2D Structure of (2R)-2-acetamido-3-[(E,4Z)-4-cyclopenta[b]pyridin-5-ylidenebut-2-en-2-yl]sulfanylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | - | 0.8016 | 80.16% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6247 | 62.47% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8465 | 84.65% |
| P-glycoprotein inhibitior | - | 0.8709 | 87.09% |
| P-glycoprotein substrate | + | 0.5411 | 54.11% |
| CYP3A4 substrate | + | 0.5479 | 54.79% |
| CYP2C9 substrate | + | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.7750 | 77.50% |
| CYP2C9 inhibition | - | 0.6844 | 68.44% |
| CYP2C19 inhibition | - | 0.7700 | 77.00% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.5446 | 54.46% |
| CYP2C8 inhibition | - | 0.7155 | 71.55% |
| CYP inhibitory promiscuity | - | 0.9046 | 90.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8513 | 85.13% |
| Carcinogenicity (trinary) | Non-required | 0.7203 | 72.03% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9922 | 99.22% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7196 | 71.96% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8399 | 83.99% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5796 | 57.96% |
| Acute Oral Toxicity (c) | III | 0.5700 | 57.00% |
| Estrogen receptor binding | + | 0.6409 | 64.09% |
| Androgen receptor binding | + | 0.5886 | 58.86% |
| Thyroid receptor binding | + | 0.5487 | 54.87% |
| Glucocorticoid receptor binding | + | 0.7979 | 79.79% |
| Aromatase binding | + | 0.7331 | 73.31% |
| PPAR gamma | + | 0.7016 | 70.16% |
| Honey bee toxicity | - | 0.9082 | 90.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8866 | 88.66% |
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 | 98.79% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.68% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.84% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.04% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.90% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.39% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.19% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.89% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.80% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.15% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.76% | 85.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.44% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.26% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.81% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.62% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163112955 |
| LOTUS | LTS0042239 |
| wikiData | Q105234344 |