N-[3-[3-[(10Z)-1-azacyclopentadec-10-en-1-yl]propylamino]propyl]formamide
| Internal ID | 8615155d-288b-42dc-abb8-cb235dce7204 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Secondary carboxylic acid amides |
| IUPAC Name | N-[3-[3-[(10Z)-1-azacyclopentadec-10-en-1-yl]propylamino]propyl]formamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H41N3O/c25-21-23-16-13-15-22-17-14-20-24-18-11-9-7-5-3-1-2-4-6-8-10-12-19-24/h3,5,21-22H,1-2,4,6-20H2,(H,23,25)/b5-3- |
| InChI Key | PJNFNNWWJVOTMR-HYXAFXHYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H41N3O |
| Molecular Weight | 351.60 g/mol |
| Exact Mass | 351.324962940 g/mol |
| Topological Polar Surface Area (TPSA) | 44.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of N-[3-[3-[(10Z)-1-azacyclopentadec-10-en-1-yl]propylamino]propyl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-3-10z-1-azacyclopentadec-10-en-1-ylpropylaminopropylformamide.jpg "2D Structure of N-[3-[3-[(10Z)-1-azacyclopentadec-10-en-1-yl]propylamino]propyl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9089 | 90.89% |
| Caco-2 | - | 0.7011 | 70.11% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6017 | 60.17% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4917 | 49.17% |
| P-glycoprotein inhibitior | - | 0.7894 | 78.94% |
| P-glycoprotein substrate | + | 0.5854 | 58.54% |
| CYP3A4 substrate | - | 0.5126 | 51.26% |
| CYP2C9 substrate | - | 0.8141 | 81.41% |
| CYP2D6 substrate | + | 0.3632 | 36.32% |
| CYP3A4 inhibition | - | 0.9438 | 94.38% |
| CYP2C9 inhibition | - | 0.9220 | 92.20% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | - | 0.7921 | 79.21% |
| CYP2C8 inhibition | - | 0.9513 | 95.13% |
| CYP inhibitory promiscuity | - | 0.9059 | 90.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5950 | 59.50% |
| Eye corrosion | - | 0.6112 | 61.12% |
| Eye irritation | - | 0.6223 | 62.23% |
| Skin irritation | + | 0.5245 | 52.45% |
| Skin corrosion | - | 0.6440 | 64.40% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6999 | 69.99% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8560 | 85.60% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8842 | 88.42% |
| Acute Oral Toxicity (c) | III | 0.6720 | 67.20% |
| Estrogen receptor binding | - | 0.5892 | 58.92% |
| Androgen receptor binding | - | 0.8904 | 89.04% |
| Thyroid receptor binding | + | 0.6907 | 69.07% |
| Glucocorticoid receptor binding | - | 0.8012 | 80.12% |
| Aromatase binding | - | 0.5623 | 56.23% |
| PPAR gamma | + | 0.6586 | 65.86% |
| Honey bee toxicity | - | 0.9413 | 94.13% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8903 | 89.03% |
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 |
|---|---|---|---|---|
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 95.64% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL267 | P12931 | Tyrosine-protein kinase SRC | 93.30% | 95.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.00% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.67% | 83.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.31% | 93.67% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.85% | 86.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.46% | 93.10% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 87.67% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.05% | 95.83% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 86.78% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.58% | 95.51% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.49% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.36% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.73% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.34% | 98.59% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.34% | 96.25% |
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 | 10948137 |
| LOTUS | LTS0110968 |
| wikiData | Q105210056 |