Nevaltophin F
| Internal ID | 71747e84-ceab-4d31-aa99-aa852c0454b6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2S)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanamide |
| SMILES (Canonical) | CC(C)C(C(=O)NCCC1=CNC2=CC=CC=C21)NC(=O)C(=O)C(C)C |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)NCCC1=CNC2=CC=CC=C21)NC(=O)C(=O)C(C)C |
| InChI | InChI=1S/C20H27N3O3/c1-12(2)17(23-20(26)18(24)13(3)4)19(25)21-10-9-14-11-22-16-8-6-5-7-15(14)16/h5-8,11-13,17,22H,9-10H2,1-4H3,(H,21,25)(H,23,26)/t17-/m0/s1 |
| InChI Key | BAXFDZQTUXFNCV-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27N3O3 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 91.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| (2S)-N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-[(3-methyl-2-oxobutanoyl)amino]butanamide |
| (2S)-N-(2-(1H-indol-3-yl)ethyl)-3-methyl-2-((3-methyl-2-oxobutanoyl)amino)butanamide |
| (2S)-N-(2-(1H-indol-3-yl)Ethyl)-3-methyl-2-(3-methyl-2-oxobutanamido)butanimidate |
| (2S)-N-[2-(1H-indol-3-yl)Ethyl]-3-methyl-2-(3-methyl-2-oxobutanamido)butanimidate |
| RefChem:165608 |
| CHEBI:218911 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.5206 | 52.06% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6132 | 61.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.7444 | 74.44% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7942 | 79.42% |
| P-glycoprotein inhibitior | - | 0.4680 | 46.80% |
| P-glycoprotein substrate | + | 0.7139 | 71.39% |
| CYP3A4 substrate | + | 0.5780 | 57.80% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.7898 | 78.98% |
| CYP2C9 inhibition | - | 0.6930 | 69.30% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9179 | 91.79% |
| CYP1A2 inhibition | + | 0.6841 | 68.41% |
| CYP2C8 inhibition | - | 0.8291 | 82.91% |
| CYP inhibitory promiscuity | + | 0.6152 | 61.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7038 | 70.38% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9950 | 99.50% |
| Skin irritation | - | 0.7923 | 79.23% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8391 | 83.91% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.7271 | 72.71% |
| skin sensitisation | - | 0.8971 | 89.71% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7568 | 75.68% |
| Acute Oral Toxicity (c) | III | 0.6376 | 63.76% |
| Estrogen receptor binding | + | 0.5418 | 54.18% |
| Androgen receptor binding | - | 0.6255 | 62.55% |
| Thyroid receptor binding | + | 0.6081 | 60.81% |
| Glucocorticoid receptor binding | + | 0.5933 | 59.33% |
| Aromatase binding | - | 0.5262 | 52.62% |
| PPAR gamma | - | 0.5883 | 58.83% |
| Honey bee toxicity | - | 0.9504 | 95.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.8353 | 83.53% |
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 | 98.89% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.21% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 93.30% | 89.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.76% | 98.59% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.94% | 96.67% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.26% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.78% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.01% | 88.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.94% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.83% | 83.10% |
| CHEMBL5028 | O14672 | ADAM10 | 85.67% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.26% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.15% | 90.08% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.11% | 97.56% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.59% | 97.06% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.89% | 96.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.13% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132509313 |
| LOTUS | LTS0101461 |
| wikiData | Q104922509 |