N'-[5-(2,5-dioxopyrrolidin-1-yl)pentyl]-N'-hydroxy-N-[5-[hydroxy-(2-phenylacetyl)amino]pentyl]butanediamide
| Internal ID | b8e55af4-75e8-4c64-b63f-10447b3d64c8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetamides |
| IUPAC Name | N'-[5-(2,5-dioxopyrrolidin-1-yl)pentyl]-N'-hydroxy-N-[5-[hydroxy-(2-phenylacetyl)amino]pentyl]butanediamide |
| SMILES (Canonical) | C1CC(=O)N(C1=O)CCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CC2=CC=CC=C2)O)O |
| SMILES (Isomeric) | C1CC(=O)N(C1=O)CCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CC2=CC=CC=C2)O)O |
| InChI | InChI=1S/C26H38N4O7/c31-22(27-16-6-2-8-19-30(37)26(35)20-21-10-4-1-5-11-21)12-13-25(34)29(36)18-9-3-7-17-28-23(32)14-15-24(28)33/h1,4-5,10-11,36-37H,2-3,6-9,12-20H2,(H,27,31) |
| InChI Key | OIEMCIKPOVGWLI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H38N4O7 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.27404956 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N'-[5-(2,5-dioxopyrrolidin-1-yl)pentyl]-N'-hydroxy-N-[5-[hydroxy-(2-phenylacetyl)amino]pentyl]butanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/78f8fcf0-8744-11ee-af01-b31ca74416f8.jpg "2D Structure of N'-[5-(2,5-dioxopyrrolidin-1-yl)pentyl]-N'-hydroxy-N-[5-[hydroxy-(2-phenylacetyl)amino]pentyl]butanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7384 | 73.84% |
| Caco-2 | - | 0.8685 | 86.85% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7182 | 71.82% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8612 | 86.12% |
| BSEP inhibitior | + | 0.6070 | 60.70% |
| P-glycoprotein inhibitior | + | 0.6743 | 67.43% |
| P-glycoprotein substrate | - | 0.5301 | 53.01% |
| CYP3A4 substrate | + | 0.6688 | 66.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7895 | 78.95% |
| CYP3A4 inhibition | - | 0.7030 | 70.30% |
| CYP2C9 inhibition | - | 0.8547 | 85.47% |
| CYP2C19 inhibition | - | 0.8256 | 82.56% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.8768 | 87.68% |
| CYP2C8 inhibition | - | 0.8761 | 87.61% |
| CYP inhibitory promiscuity | - | 0.9773 | 97.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5019 | 50.19% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8945 | 89.45% |
| Skin irritation | - | 0.7324 | 73.24% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4086 | 40.86% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7071 | 70.71% |
| skin sensitisation | - | 0.8886 | 88.86% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4660 | 46.60% |
| Acute Oral Toxicity (c) | III | 0.6183 | 61.83% |
| Estrogen receptor binding | + | 0.6455 | 64.55% |
| Androgen receptor binding | + | 0.5766 | 57.66% |
| Thyroid receptor binding | + | 0.5654 | 56.54% |
| Glucocorticoid receptor binding | - | 0.4764 | 47.64% |
| Aromatase binding | + | 0.5712 | 57.12% |
| PPAR gamma | + | 0.5459 | 54.59% |
| Honey bee toxicity | - | 0.9269 | 92.69% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5931 | 59.31% |
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 | 99.51% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.49% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.35% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.14% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.74% | 91.11% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.18% | 93.04% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 87.92% | 93.81% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.14% | 98.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.80% | 90.00% |
| CHEMBL4531 | P17931 | Galectin-3 | 83.11% | 96.90% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.10% | 92.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.58% | 90.24% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.55% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.20% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.38% | 93.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.02% | 97.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.01% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102461359 |
| LOTUS | LTS0157659 |
| wikiData | Q105192468 |