N-[(3S,4S,5S)-1-acetyl-5-(1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide
| Internal ID | f840f407-0c1a-4c14-a650-88ce3dbfc940 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines |
| IUPAC Name | N-[(3S,4S,5S)-1-acetyl-5-(1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide |
| SMILES (Canonical) | CC(=O)NC1CN(C(C1C2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)OCO4)C(=O)C |
| SMILES (Isomeric) | CC(=O)N[C@@H]1CN([C@@H]([C@H]1C2=CC=CC=C2)C(=O)C3=CC4=C(C=C3)OCO4)C(=O)C |
| InChI | InChI=1S/C22H22N2O5/c1-13(25)23-17-11-24(14(2)26)21(20(17)15-6-4-3-5-7-15)22(27)16-8-9-18-19(10-16)29-12-28-18/h3-10,17,20-21H,11-12H2,1-2H3,(H,23,25)/t17-,20+,21+/m1/s1 |
| InChI Key | GLYXGKACPVYTOG-QMMLZNLJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22N2O5 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.15287181 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[(3S,4S,5S)-1-acetyl-5-(1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3s4s5s-1-acetyl-5-13-benzodioxole-5-carbonyl-4-phenylpyrrolidin-3-ylacetamide.jpg "2D Structure of N-[(3S,4S,5S)-1-acetyl-5-(1,3-benzodioxole-5-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9619 | 96.19% |
| Caco-2 | - | 0.6606 | 66.06% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.3837 | 38.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8601 | 86.01% |
| BSEP inhibitior | + | 0.9028 | 90.28% |
| P-glycoprotein inhibitior | + | 0.7720 | 77.20% |
| P-glycoprotein substrate | - | 0.6456 | 64.56% |
| CYP3A4 substrate | + | 0.5576 | 55.76% |
| CYP2C9 substrate | + | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | + | 0.9106 | 91.06% |
| CYP2C9 inhibition | + | 0.5330 | 53.30% |
| CYP2C19 inhibition | + | 0.7306 | 73.06% |
| CYP2D6 inhibition | - | 0.5571 | 55.71% |
| CYP1A2 inhibition | - | 0.5615 | 56.15% |
| CYP2C8 inhibition | - | 0.6838 | 68.38% |
| CYP inhibitory promiscuity | + | 0.8739 | 87.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9902 | 99.02% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7810 | 78.10% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6282 | 62.82% |
| skin sensitisation | - | 0.8805 | 88.05% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8263 | 82.63% |
| Acute Oral Toxicity (c) | III | 0.7151 | 71.51% |
| Estrogen receptor binding | + | 0.6130 | 61.30% |
| Androgen receptor binding | + | 0.6969 | 69.69% |
| Thyroid receptor binding | - | 0.6080 | 60.80% |
| Glucocorticoid receptor binding | + | 0.6618 | 66.18% |
| Aromatase binding | - | 0.6348 | 63.48% |
| PPAR gamma | + | 0.5239 | 52.39% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9606 | 96.06% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.66% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.45% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.54% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.36% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.64% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 85.39% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.34% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.85% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.48% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.16% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.04% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53359840 |
| LOTUS | LTS0014328 |
| wikiData | Q105011473 |