N'-[3-(azacyclotetradec-1-yl)propyl]propane-1,3-diamine
| Internal ID | c8a07a1c-8573-4270-b39f-a2c596bf56f3 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | N'-[3-(azacyclotetradec-1-yl)propyl]propane-1,3-diamine |
| SMILES (Canonical) | C1CCCCCCN(CCCCCC1)CCCNCCCN |
| SMILES (Isomeric) | C1CCCCCCN(CCCCCC1)CCCNCCCN |
| InChI | InChI=1S/C19H41N3/c20-14-12-15-21-16-13-19-22-17-10-8-6-4-2-1-3-5-7-9-11-18-22/h21H,1-20H2 |
| InChI Key | XHVHVRBURYOXCN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H41N3 |
| Molecular Weight | 311.50 g/mol |
| Exact Mass | 311.330048321 g/mol |
| Topological Polar Surface Area (TPSA) | 41.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N'-[3-(azacyclotetradec-1-yl)propyl]propane-1,3-diamine](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-azacyclotetradec-1-ylpropylpropane-13-diamine.jpg "2D Structure of N'-[3-(azacyclotetradec-1-yl)propyl]propane-1,3-diamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9238 | 92.38% |
| Caco-2 | - | 0.6110 | 61.10% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.9016 | 90.16% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9746 | 97.46% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8548 | 85.48% |
| P-glycoprotein inhibitior | - | 0.9327 | 93.27% |
| P-glycoprotein substrate | + | 0.6915 | 69.15% |
| CYP3A4 substrate | - | 0.6238 | 62.38% |
| CYP2C9 substrate | - | 0.8209 | 82.09% |
| CYP2D6 substrate | + | 0.6526 | 65.26% |
| CYP3A4 inhibition | - | 0.9292 | 92.92% |
| CYP2C9 inhibition | - | 0.9377 | 93.77% |
| CYP2C19 inhibition | - | 0.9247 | 92.47% |
| CYP2D6 inhibition | - | 0.9061 | 90.61% |
| CYP1A2 inhibition | - | 0.8261 | 82.61% |
| CYP2C8 inhibition | - | 0.9829 | 98.29% |
| CYP inhibitory promiscuity | - | 0.9127 | 91.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6054 | 60.54% |
| Eye corrosion | + | 0.8356 | 83.56% |
| Eye irritation | + | 0.8258 | 82.58% |
| Skin irritation | + | 0.6974 | 69.74% |
| Skin corrosion | + | 0.8568 | 85.68% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6095 | 60.95% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | - | 0.8278 | 82.78% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8861 | 88.61% |
| Acute Oral Toxicity (c) | III | 0.6275 | 62.75% |
| Estrogen receptor binding | - | 0.7860 | 78.60% |
| Androgen receptor binding | - | 0.8593 | 85.93% |
| Thyroid receptor binding | - | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | - | 0.7635 | 76.35% |
| Aromatase binding | - | 0.6542 | 65.42% |
| PPAR gamma | - | 0.7380 | 73.80% |
| Honey bee toxicity | - | 0.9693 | 96.93% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.9339 | 93.39% |
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 | 96.14% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 95.14% | 83.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.05% | 96.61% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 90.96% | 93.90% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 90.23% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.95% | 95.17% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.15% | 80.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 87.89% | 96.67% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 87.69% | 95.34% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 86.29% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.28% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.81% | 86.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.51% | 96.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.27% | 95.50% |
| CHEMBL267 | P12931 | Tyrosine-protein kinase SRC | 84.78% | 95.69% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.35% | 96.25% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.33% | 95.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.12% | 97.25% |
| CHEMBL214 | P08908 | Serotonin 1a (5-HT1a) receptor | 81.94% | 92.83% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.71% | 94.78% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.66% | 89.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.58% | 91.03% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.18% | 99.29% |
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 | 9926762 |
| LOTUS | LTS0199009 |
| wikiData | Q105328309 |