N'-[3-(1-azacyclotetradec-10-en-1-yl)propyl]propane-1,3-diamine
| Internal ID | 7ab41950-97a2-408d-87bf-d984de5ea042 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | N'-[3-(1-azacyclotetradec-10-en-1-yl)propyl]propane-1,3-diamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H39N3/c20-14-12-15-21-16-13-19-22-17-10-8-6-4-2-1-3-5-7-9-11-18-22/h4,6,21H,1-3,5,7-20H2 |
| InChI Key | PAGJYXPPGFEHFK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H39N3 |
| Molecular Weight | 309.50 g/mol |
| Exact Mass | 309.314398257 g/mol |
| Topological Polar Surface Area (TPSA) | 41.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N'-[3-(1-azacyclotetradec-10-en-1-yl)propyl]propane-1,3-diamine](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-1-azacyclotetradec-10-en-1-ylpropylpropane-13-diamine.jpg "2D Structure of N'-[3-(1-azacyclotetradec-10-en-1-yl)propyl]propane-1,3-diamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9334 | 93.34% |
| Caco-2 | - | 0.6074 | 60.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.8666 | 86.66% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9511 | 95.11% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6870 | 68.70% |
| P-glycoprotein inhibitior | - | 0.8870 | 88.70% |
| P-glycoprotein substrate | + | 0.6958 | 69.58% |
| CYP3A4 substrate | - | 0.5669 | 56.69% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | + | 0.5488 | 54.88% |
| CYP3A4 inhibition | - | 0.9392 | 93.92% |
| CYP2C9 inhibition | - | 0.9279 | 92.79% |
| CYP2C19 inhibition | - | 0.9120 | 91.20% |
| CYP2D6 inhibition | - | 0.8869 | 88.69% |
| CYP1A2 inhibition | - | 0.7975 | 79.75% |
| CYP2C8 inhibition | - | 0.9472 | 94.72% |
| CYP inhibitory promiscuity | - | 0.8825 | 88.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5810 | 58.10% |
| Eye corrosion | + | 0.7052 | 70.52% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | + | 0.6612 | 66.12% |
| Skin corrosion | + | 0.7966 | 79.66% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6453 | 64.53% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8062 | 80.62% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8884 | 88.84% |
| Acute Oral Toxicity (c) | III | 0.6215 | 62.15% |
| Estrogen receptor binding | - | 0.6513 | 65.13% |
| Androgen receptor binding | - | 0.8291 | 82.91% |
| Thyroid receptor binding | + | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | - | 0.7167 | 71.67% |
| Aromatase binding | - | 0.6072 | 60.72% |
| PPAR gamma | + | 0.5849 | 58.49% |
| Honey bee toxicity | - | 0.9539 | 95.39% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.8471 | 84.71% |
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 | 97.53% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 95.23% | 83.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.75% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.77% | 96.61% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.11% | 96.67% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 88.93% | 90.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.42% | 90.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.36% | 80.71% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 87.30% | 93.90% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.17% | 96.25% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 86.15% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.15% | 86.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.31% | 95.83% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.31% | 96.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.14% | 89.62% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.55% | 95.34% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.30% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.95% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.89% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.82% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.62% | 98.33% |
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 | 85309053 |
| LOTUS | LTS0236954 |
| wikiData | Q105204515 |