5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid
| Internal ID | 1f9dc6de-fd6c-47d1-a711-c5f227ed8ee8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives |
| IUPAC Name | 5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19N5O4/c17-16(18)19-7-3-6-12(15(24)25)21-14(23)13(22)10-8-20-11-5-2-1-4-9(10)11/h1-2,4-5,8,12,20H,3,6-7H2,(H,21,23)(H,24,25)(H4,17,18,19) |
| InChI Key | QSFREQDMGGYRDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19N5O4 |
| Molecular Weight | 345.35 g/mol |
| Exact Mass | 345.14370410 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5-diaminomethylideneamino-2-2-1h-indol-3-yl-2-oxoacetylaminopentanoic-acid.jpg "2D Structure of 5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7906 | 79.06% |
| Caco-2 | - | 0.8557 | 85.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6948 | 69.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.6409 | 64.09% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6104 | 61.04% |
| P-glycoprotein inhibitior | - | 0.8743 | 87.43% |
| P-glycoprotein substrate | - | 0.5465 | 54.65% |
| CYP3A4 substrate | + | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.8893 | 88.93% |
| CYP2C9 inhibition | - | 0.8697 | 86.97% |
| CYP2C19 inhibition | - | 0.8594 | 85.94% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.7189 | 71.89% |
| CYP2C8 inhibition | - | 0.7458 | 74.58% |
| CYP inhibitory promiscuity | - | 0.9738 | 97.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6538 | 65.38% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9921 | 99.21% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3923 | 39.23% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6360 | 63.60% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6891 | 68.91% |
| Acute Oral Toxicity (c) | III | 0.5750 | 57.50% |
| Estrogen receptor binding | + | 0.6999 | 69.99% |
| Androgen receptor binding | + | 0.7436 | 74.36% |
| Thyroid receptor binding | - | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | + | 0.6435 | 64.35% |
| Aromatase binding | + | 0.7193 | 71.93% |
| PPAR gamma | + | 0.6845 | 68.45% |
| Honey bee toxicity | - | 0.9239 | 92.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.7751 | 77.51% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.08% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.80% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.92% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.54% | 83.10% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.51% | 87.45% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.34% | 82.86% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.03% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.18% | 90.20% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.69% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.74% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.78% | 97.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.58% | 88.42% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.20% | 96.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.01% | 93.81% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.57% | 100.00% |
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 | 74834022 |
| LOTUS | LTS0093508 |
| wikiData | Q105226946 |