N-(1,13-diguanidino-5-oxotridecan-4-yl)acetamide
| Internal ID | 4d41a44c-20f3-46ee-85ae-cf5f8996d638 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-[1,13-bis(diaminomethylideneamino)-5-oxotridecan-4-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H35N7O2/c1-13(25)24-14(9-8-12-23-17(20)21)15(26)10-6-4-2-3-5-7-11-22-16(18)19/h14H,2-12H2,1H3,(H,24,25)(H4,18,19,22)(H4,20,21,23) |
| InChI Key | OFODYLDIASSKRR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H35N7O2 |
| Molecular Weight | 369.50 g/mol |
| Exact Mass | 369.28522338 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| Muscarinic receptor antagonist 2 |
| BDBM50292439 |
| N-(1,13-diguanidino-5-oxotridecan-4-yl)acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8884 | 88.84% |
| Caco-2 | - | 0.8033 | 80.33% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7781 | 77.81% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9447 | 94.47% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7987 | 79.87% |
| P-glycoprotein inhibitior | - | 0.6612 | 66.12% |
| P-glycoprotein substrate | + | 0.5734 | 57.34% |
| CYP3A4 substrate | - | 0.5197 | 51.97% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8302 | 83.02% |
| CYP3A4 inhibition | - | 0.9012 | 90.12% |
| CYP2C9 inhibition | - | 0.8642 | 86.42% |
| CYP2C19 inhibition | - | 0.8443 | 84.43% |
| CYP2D6 inhibition | - | 0.9050 | 90.50% |
| CYP1A2 inhibition | - | 0.7592 | 75.92% |
| CYP2C8 inhibition | - | 0.9819 | 98.19% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6271 | 62.71% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.9204 | 92.04% |
| Skin irritation | - | 0.7239 | 72.39% |
| Skin corrosion | - | 0.8705 | 87.05% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7119 | 71.19% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6165 | 61.65% |
| skin sensitisation | - | 0.8898 | 88.98% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7320 | 73.20% |
| Acute Oral Toxicity (c) | III | 0.7088 | 70.88% |
| Estrogen receptor binding | - | 0.6126 | 61.26% |
| Androgen receptor binding | - | 0.7875 | 78.75% |
| Thyroid receptor binding | + | 0.6705 | 67.05% |
| Glucocorticoid receptor binding | - | 0.5372 | 53.72% |
| Aromatase binding | - | 0.5221 | 52.21% |
| PPAR gamma | + | 0.5779 | 57.79% |
| Honey bee toxicity | - | 0.9162 | 91.62% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5776 | 57.76% |
| Fish aquatic toxicity | - | 0.9386 | 93.86% |
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 | 97.59% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.67% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.54% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.55% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.71% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.62% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.11% | 90.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.27% | 92.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.84% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.05% | 96.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.02% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.76% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.17% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10248541 |
| LOTUS | LTS0058594 |
| wikiData | Q105191313 |