N-Acetyl-4-nitro-L-tryptophan
| Internal ID | 0b71f4b3-3383-4fcd-b2b5-9ac501a8ef94 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-acetamido-3-(4-nitro-1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H13N3O5/c1-7(17)15-10(13(18)19)5-8-6-14-9-3-2-4-11(12(8)9)16(20)21/h2-4,6,10,14H,5H2,1H3,(H,15,17)(H,18,19) |
| InChI Key | PPBXRRAOLBQTEB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H13N3O5 |
| Molecular Weight | 291.26 g/mol |
| Exact Mass | 291.08552052 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| N-Acetyl-4-nitro-DL-tryptophan |
| SCHEMBL20571244 |
| 168111-98-6 |
| SY301166 |
| SY308800 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6511 | 65.11% |
| Caco-2 | - | 0.7678 | 76.78% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4635 | 46.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6459 | 64.59% |
| P-glycoprotein inhibitior | - | 0.9667 | 96.67% |
| P-glycoprotein substrate | - | 0.5524 | 55.24% |
| CYP3A4 substrate | + | 0.5668 | 56.68% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.8538 | 85.38% |
| CYP2C9 inhibition | - | 0.8165 | 81.65% |
| CYP2C19 inhibition | - | 0.7477 | 74.77% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.7599 | 75.99% |
| CYP2C8 inhibition | - | 0.8456 | 84.56% |
| CYP inhibitory promiscuity | - | 0.8268 | 82.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9510 | 95.10% |
| Skin irritation | - | 0.7537 | 75.37% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8269 | 82.69% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5370 | 53.70% |
| skin sensitisation | - | 0.8625 | 86.25% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5241 | 52.41% |
| Acute Oral Toxicity (c) | III | 0.5509 | 55.09% |
| Estrogen receptor binding | - | 0.6583 | 65.83% |
| Androgen receptor binding | - | 0.6570 | 65.70% |
| Thyroid receptor binding | - | 0.7518 | 75.18% |
| Glucocorticoid receptor binding | + | 0.5578 | 55.78% |
| Aromatase binding | - | 0.7068 | 70.68% |
| PPAR gamma | - | 0.5147 | 51.47% |
| Honey bee toxicity | - | 0.9324 | 93.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9123 | 91.23% |
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 | 99.03% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.52% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.90% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.71% | 83.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.25% | 99.17% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 86.78% | 89.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.41% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.84% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.04% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.59% | 92.88% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.11% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.97% | 93.81% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.52% | 97.23% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.51% | 81.88% |
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 | 86183174 |
| LOTUS | LTS0039661 |
| wikiData | Q77279702 |