Diphenylboranyl 2-amino-5-(diaminomethylideneamino)pentanoate
| Internal ID | 5d43191d-5dbf-46ab-8f5e-3fd2308785a5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | diphenylboranyl 2-amino-5-(diaminomethylideneamino)pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23BN4O2/c20-16(12-7-13-23-18(21)22)17(24)25-19(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,20H2,(H4,21,22,23) |
| InChI Key | ZOEWETMVPWYKGS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H23BN4O2 |
| Molecular Weight | 338.20 g/mol |
| Exact Mass | 338.1914062 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9454 | 94.54% |
| Caco-2 | - | 0.5952 | 59.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6888 | 68.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7247 | 72.47% |
| P-glycoprotein inhibitior | - | 0.4938 | 49.38% |
| P-glycoprotein substrate | - | 0.8591 | 85.91% |
| CYP3A4 substrate | - | 0.5299 | 52.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3508 | 35.08% |
| CYP3A4 inhibition | - | 0.5695 | 56.95% |
| CYP2C9 inhibition | - | 0.8179 | 81.79% |
| CYP2C19 inhibition | - | 0.8013 | 80.13% |
| CYP2D6 inhibition | - | 0.7977 | 79.77% |
| CYP1A2 inhibition | - | 0.6349 | 63.49% |
| CYP2C8 inhibition | - | 0.7672 | 76.72% |
| CYP inhibitory promiscuity | - | 0.7761 | 77.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5639 | 56.39% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9580 | 95.80% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9007 | 90.07% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8355 | 83.55% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8452 | 84.52% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5263 | 52.63% |
| Acute Oral Toxicity (c) | III | 0.5528 | 55.28% |
| Estrogen receptor binding | + | 0.7146 | 71.46% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6371 | 63.71% |
| Glucocorticoid receptor binding | + | 0.6333 | 63.33% |
| Aromatase binding | + | 0.8467 | 84.67% |
| PPAR gamma | + | 0.6547 | 65.47% |
| Honey bee toxicity | - | 0.9566 | 95.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7673 | 76.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.50% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.56% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.74% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.72% | 96.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.20% | 93.04% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.59% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.66% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.74% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.49% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15607066 |
| LOTUS | LTS0011034 |
| wikiData | Q105380404 |