Nevaltophin A
| Internal ID | 7e4f8637-88e7-4880-a891-5ee9a189eb29 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | N,3-dimethyl-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-2-oxopentanamide |
| SMILES (Canonical) | CCC(C)C(=O)C(=O)N(C)C(C(C)C)C(=O)NCCC1=CC=CC=C1 |
| SMILES (Isomeric) | CCC(C)C(=O)C(=O)N(C)[C@@H](C(C)C)C(=O)NCCC1=CC=CC=C1 |
| InChI | InChI=1S/C20H30N2O3/c1-6-15(4)18(23)20(25)22(5)17(14(2)3)19(24)21-13-12-16-10-8-7-9-11-16/h7-11,14-15,17H,6,12-13H2,1-5H3,(H,21,24)/t15?,17-/m0/s1 |
| InChI Key | UWDIQZJVMAKUPJ-LWKPJOBUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30N2O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.22564282 g/mol |
| Topological Polar Surface Area (TPSA) | 66.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| Nevaltophin_A |
| CHEBI:182200 |
| N,3-dimethyl-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-2-oxopentanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9660 | 96.60% |
| Caco-2 | + | 0.6653 | 66.53% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6114 | 61.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5623 | 56.23% |
| P-glycoprotein inhibitior | + | 0.6216 | 62.16% |
| P-glycoprotein substrate | + | 0.7788 | 77.88% |
| CYP3A4 substrate | + | 0.5250 | 52.50% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8307 | 83.07% |
| CYP3A4 inhibition | - | 0.8441 | 84.41% |
| CYP2C9 inhibition | - | 0.8633 | 86.33% |
| CYP2C19 inhibition | - | 0.6464 | 64.64% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.7218 | 72.18% |
| CYP2C8 inhibition | - | 0.7754 | 77.54% |
| CYP inhibitory promiscuity | - | 0.8913 | 89.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7011 | 70.11% |
| Carcinogenicity (trinary) | Non-required | 0.7095 | 70.95% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.9938 | 99.38% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7786 | 77.86% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5615 | 56.15% |
| skin sensitisation | - | 0.8660 | 86.60% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8377 | 83.77% |
| Acute Oral Toxicity (c) | III | 0.6484 | 64.84% |
| Estrogen receptor binding | - | 0.6356 | 63.56% |
| Androgen receptor binding | - | 0.5394 | 53.94% |
| Thyroid receptor binding | + | 0.5928 | 59.28% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6557 | 65.57% |
| PPAR gamma | - | 0.6547 | 65.47% |
| Honey bee toxicity | - | 0.9130 | 91.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.8011 | 80.11% |
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 | 99.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.15% | 90.17% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.13% | 89.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.21% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.78% | 87.45% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.89% | 96.67% |
| CHEMBL5028 | O14672 | ADAM10 | 85.64% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.17% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.00% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.01% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.38% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.85% | 90.24% |
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 | 132509308 |
| LOTUS | LTS0139883 |
| wikiData | Q105280287 |