(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoic acid
| Internal ID | 29c09498-70b1-462e-afc8-0b6e43d453b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | (2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24N4O3/c17-13(7-4-8-20-16(18)19)14(21)10-12(15(22)23)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,22,23)(H4,18,19,20)/t12-,13+/m1/s1 |
| InChI Key | FQRLGZIGRMSTAX-OLZOCXBDSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H24N4O3 |
| Molecular Weight | 320.39 g/mol |
| Exact Mass | 320.18484064 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| (2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoic acid |
| 96551-81-4 |
| orb3024208 |
| SCHEMBL5690287 |
| BDBM50017482 |
| PI-119 |
| HY-169596 |
| 5-Amino-2-benzyl-8-guanidino-4-oxo-octanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9248 | 92.48% |
| Caco-2 | - | 0.7146 | 71.46% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9040 | 90.40% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9195 | 91.95% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5498 | 54.98% |
| P-glycoprotein inhibitior | - | 0.7207 | 72.07% |
| P-glycoprotein substrate | - | 0.7116 | 71.16% |
| CYP3A4 substrate | - | 0.5388 | 53.88% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7253 | 72.53% |
| CYP3A4 inhibition | - | 0.9052 | 90.52% |
| CYP2C9 inhibition | - | 0.9402 | 94.02% |
| CYP2C19 inhibition | - | 0.9268 | 92.68% |
| CYP2D6 inhibition | - | 0.8815 | 88.15% |
| CYP1A2 inhibition | - | 0.8625 | 86.25% |
| CYP2C8 inhibition | - | 0.8149 | 81.49% |
| CYP inhibitory promiscuity | - | 0.9867 | 98.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6811 | 68.11% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9926 | 99.26% |
| Skin irritation | - | 0.7591 | 75.91% |
| Skin corrosion | - | 0.9048 | 90.48% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5525 | 55.25% |
| skin sensitisation | - | 0.8720 | 87.20% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6279 | 62.79% |
| Acute Oral Toxicity (c) | III | 0.4931 | 49.31% |
| Estrogen receptor binding | + | 0.6048 | 60.48% |
| Androgen receptor binding | - | 0.4908 | 49.08% |
| Thyroid receptor binding | - | 0.5321 | 53.21% |
| Glucocorticoid receptor binding | + | 0.7100 | 71.00% |
| Aromatase binding | + | 0.6448 | 64.48% |
| PPAR gamma | + | 0.6092 | 60.92% |
| Honey bee toxicity | - | 0.9357 | 93.57% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5201 | 52.01% |
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 | 96.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.90% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.18% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.29% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.97% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.92% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.12% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.75% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.50% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.48% | 96.95% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.13% | 98.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.06% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5487158 |
| LOTUS | LTS0239465 |
| wikiData | Q104999820 |