N-[3-[acetyl(formyl)amino]propyl]-N-[3-(1-azacyclopentadec-10-en-1-yl)propyl]acetamide
| Internal ID | 2ff0b5c4-6791-4c76-98da-9d59305ee71a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides |
| IUPAC Name | N-[3-[acetyl(formyl)amino]propyl]-N-[3-(1-azacyclopentadec-10-en-1-yl)propyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H45N3O3/c1-24(30)27(21-16-22-28(23-29)25(2)31)20-15-19-26-17-13-11-9-7-5-3-4-6-8-10-12-14-18-26/h5,7,23H,3-4,6,8-22H2,1-2H3 |
| InChI Key | ZFZFCJKAVAZBMY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H45N3O3 |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.34609231 g/mol |
| Topological Polar Surface Area (TPSA) | 60.90 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of N-[3-[acetyl(formyl)amino]propyl]-N-[3-(1-azacyclopentadec-10-en-1-yl)propyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-acetylformylaminopropyl-n-3-1-azacyclopentadec-10-en-1-ylpropylacetamide.jpg "2D Structure of N-[3-[acetyl(formyl)amino]propyl]-N-[3-(1-azacyclopentadec-10-en-1-yl)propyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9380 | 93.80% |
| Caco-2 | - | 0.6525 | 65.25% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5786 | 57.86% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7347 | 73.47% |
| P-glycoprotein inhibitior | - | 0.5519 | 55.19% |
| P-glycoprotein substrate | - | 0.6511 | 65.11% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7356 | 73.56% |
| CYP3A4 inhibition | - | 0.9403 | 94.03% |
| CYP2C9 inhibition | - | 0.8993 | 89.93% |
| CYP2C19 inhibition | - | 0.8459 | 84.59% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.9497 | 94.97% |
| CYP inhibitory promiscuity | - | 0.9758 | 97.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5831 | 58.31% |
| Eye corrosion | - | 0.9123 | 91.23% |
| Eye irritation | - | 0.7163 | 71.63% |
| Skin irritation | - | 0.7179 | 71.79% |
| Skin corrosion | - | 0.9048 | 90.48% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7926 | 79.26% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8982 | 89.82% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8233 | 82.33% |
| Acute Oral Toxicity (c) | III | 0.6694 | 66.94% |
| Estrogen receptor binding | + | 0.5523 | 55.23% |
| Androgen receptor binding | - | 0.5746 | 57.46% |
| Thyroid receptor binding | - | 0.5431 | 54.31% |
| Glucocorticoid receptor binding | - | 0.6633 | 66.33% |
| Aromatase binding | - | 0.6849 | 68.49% |
| PPAR gamma | + | 0.5935 | 59.35% |
| Honey bee toxicity | - | 0.9564 | 95.64% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4403 | 44.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 93.88% | 90.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.49% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.92% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.14% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.96% | 97.50% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 82.92% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.84% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.51% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.09% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.02% | 93.67% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.40% | 85.83% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
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 | 85310406 |
| LOTUS | LTS0040997 |
| wikiData | Q105374946 |