N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide
| Internal ID | c1db37bb-135a-4e77-b51e-73873a5f63c3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Tertiary carboxylic acid amides |
| IUPAC Name | N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H43N3O2/c1-21(26)23-15-13-19-25(22(2)27)20-14-18-24-16-11-9-7-5-3-4-6-8-10-12-17-24/h3-20H2,1-2H3,(H,23,26) |
| InChI Key | CUBIQGMHXCCJTC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H43N3O2 |
| Molecular Weight | 381.60 g/mol |
| Exact Mass | 381.33552762 g/mol |
| Topological Polar Surface Area (TPSA) | 52.70 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-3-acetyl-3-azacyclotridec-1-ylpropylaminopropylacetamide.jpg "2D Structure of N-[3-[acetyl-[3-(azacyclotridec-1-yl)propyl]amino]propyl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | - | 0.6059 | 60.59% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6921 | 69.21% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7278 | 72.78% |
| P-glycoprotein inhibitior | - | 0.7746 | 77.46% |
| P-glycoprotein substrate | + | 0.6237 | 62.37% |
| CYP3A4 substrate | + | 0.5604 | 56.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6701 | 67.01% |
| CYP3A4 inhibition | - | 0.9385 | 93.85% |
| CYP2C9 inhibition | - | 0.9625 | 96.25% |
| CYP2C19 inhibition | - | 0.9120 | 91.20% |
| CYP2D6 inhibition | - | 0.7897 | 78.97% |
| CYP1A2 inhibition | - | 0.8911 | 89.11% |
| CYP2C8 inhibition | - | 0.9908 | 99.08% |
| CYP inhibitory promiscuity | - | 0.9781 | 97.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9099 | 90.99% |
| Eye irritation | - | 0.5311 | 53.11% |
| Skin irritation | - | 0.7534 | 75.34% |
| Skin corrosion | - | 0.8331 | 83.31% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5084 | 50.84% |
| skin sensitisation | - | 0.8995 | 89.95% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7762 | 77.62% |
| Acute Oral Toxicity (c) | III | 0.6347 | 63.47% |
| Estrogen receptor binding | - | 0.6508 | 65.08% |
| Androgen receptor binding | - | 0.5883 | 58.83% |
| Thyroid receptor binding | - | 0.5108 | 51.08% |
| Glucocorticoid receptor binding | - | 0.7966 | 79.66% |
| Aromatase binding | - | 0.5982 | 59.82% |
| PPAR gamma | + | 0.5715 | 57.15% |
| Honey bee toxicity | - | 0.9754 | 97.54% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.8078 | 80.78% |
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 | 98.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.00% | 93.10% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.37% | 83.82% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.73% | 95.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.62% | 90.08% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.68% | 96.25% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 88.24% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.42% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.40% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.07% | 94.33% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 86.17% | 93.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.79% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.46% | 98.59% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.44% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.61% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.67% | 90.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.48% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.25% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.63% | 95.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.36% | 93.56% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 80.91% | 90.48% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.65% | 85.83% |
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 | 10596032 |
| LOTUS | LTS0177200 |
| wikiData | Q104970151 |