(3R)-3-isocyano-N-[(5S)-5-[[(3R)-3-isocyanobutanoyl]amino]-6-oxohexyl]butanamide
| Internal ID | f1f0acc3-a2b6-4cdf-9254-69fbf7ae8172 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic isocyanides |
| IUPAC Name | (3R)-3-isocyano-N-[(5S)-5-[[(3R)-3-isocyanobutanoyl]amino]-6-oxohexyl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24N4O3/c1-12(17-3)9-15(22)19-8-6-5-7-14(11-21)20-16(23)10-13(2)18-4/h11-14H,5-10H2,1-2H3,(H,19,22)(H,20,23)/t12-,13-,14+/m1/s1 |
| InChI Key | KXOQPGSPOWTBCK-MCIONIFRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24N4O3 |
| Molecular Weight | 320.39 g/mol |
| Exact Mass | 320.18484064 g/mol |
| Topological Polar Surface Area (TPSA) | 84.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (3R)-3-isocyano-N-[(5S)-5-[[(3R)-3-isocyanobutanoyl]amino]-6-oxohexyl]butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3r-3-isocyano-n-5s-5-3r-3-isocyanobutanoylamino-6-oxohexylbutanamide.jpg "2D Structure of (3R)-3-isocyano-N-[(5S)-5-[[(3R)-3-isocyanobutanoyl]amino]-6-oxohexyl]butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7586 | 75.86% |
| Caco-2 | - | 0.7622 | 76.22% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7309 | 73.09% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9256 | 92.56% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7505 | 75.05% |
| P-glycoprotein inhibitior | - | 0.7247 | 72.47% |
| P-glycoprotein substrate | + | 0.5970 | 59.70% |
| CYP3A4 substrate | + | 0.5435 | 54.35% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.9191 | 91.91% |
| CYP2C9 inhibition | - | 0.9117 | 91.17% |
| CYP2C19 inhibition | - | 0.8655 | 86.55% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.8911 | 89.11% |
| CYP2C8 inhibition | - | 0.9515 | 95.15% |
| CYP inhibitory promiscuity | - | 0.9511 | 95.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7421 | 74.21% |
| Eye corrosion | - | 0.9405 | 94.05% |
| Eye irritation | - | 0.9735 | 97.35% |
| Skin irritation | - | 0.8668 | 86.68% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4642 | 46.42% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5966 | 59.66% |
| skin sensitisation | - | 0.9342 | 93.42% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6941 | 69.41% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6161 | 61.61% |
| Acute Oral Toxicity (c) | III | 0.6669 | 66.69% |
| Estrogen receptor binding | - | 0.5897 | 58.97% |
| Androgen receptor binding | - | 0.6082 | 60.82% |
| Thyroid receptor binding | + | 0.5550 | 55.50% |
| Glucocorticoid receptor binding | - | 0.6042 | 60.42% |
| Aromatase binding | + | 0.5297 | 52.97% |
| PPAR gamma | - | 0.5327 | 53.27% |
| Honey bee toxicity | - | 0.9238 | 92.38% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6794 | 67.94% |
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 | 97.95% | 98.95% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.68% | 89.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.46% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.87% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.02% | 96.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.50% | 96.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.18% | 90.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.79% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.44% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.41% | 90.71% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.73% | 96.85% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.40% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.53% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.50% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.52% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.12% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.97% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.39% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163193140 |
| LOTUS | LTS0139494 |
| wikiData | Q105147439 |