Leupeptazin
| Internal ID | 0be9af91-1bdb-4569-a41d-56fceb71af9e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-acetamido-N-[(2S)-1-[[(9S,9aR)-2,4-diamino-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a][1,3,5]triazin-9-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38N8O3/c1-11(2)9-15(24-13(5)30)18(31)26-16(10-12(3)4)19(32)25-14-7-6-8-29-17(14)27-20(22)28-21(29)23/h11-12,14-17H,6-10H2,1-5H3,(H,24,30)(H,25,32)(H,26,31)(H4,22,23,27,28)/t14-,15-,16-,17+/m0/s1 |
| InChI Key | HARWFBRXTCPOLU-LUKYLMHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H38N8O3 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.30668710 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| Leupeptazin |
| BDBM50233350 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9274 | 92.74% |
| Caco-2 | - | 0.7989 | 79.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4641 | 46.41% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9340 | 93.40% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5950 | 59.50% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.8994 | 89.94% |
| CYP3A4 substrate | + | 0.5917 | 59.17% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8461 | 84.61% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.7330 | 73.30% |
| CYP2C19 inhibition | - | 0.6956 | 69.56% |
| CYP2D6 inhibition | - | 0.8426 | 84.26% |
| CYP1A2 inhibition | - | 0.8574 | 85.74% |
| CYP2C8 inhibition | - | 0.8501 | 85.01% |
| CYP inhibitory promiscuity | - | 0.9615 | 96.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6530 | 65.30% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6538 | 65.38% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8548 | 85.48% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6233 | 62.33% |
| Acute Oral Toxicity (c) | III | 0.5943 | 59.43% |
| Estrogen receptor binding | + | 0.6117 | 61.17% |
| Androgen receptor binding | - | 0.5812 | 58.12% |
| Thyroid receptor binding | + | 0.6935 | 69.35% |
| Glucocorticoid receptor binding | + | 0.6037 | 60.37% |
| Aromatase binding | + | 0.6167 | 61.67% |
| PPAR gamma | + | 0.5908 | 59.08% |
| Honey bee toxicity | - | 0.9210 | 92.10% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.6111 | 61.11% |
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 | 98.92% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.75% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.45% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.28% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.49% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.71% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.49% | 90.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.38% | 93.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 91.07% | 95.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.79% | 95.58% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.78% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.98% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.87% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.46% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.03% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.43% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.05% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.00% | 85.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.83% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 80.30% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.27% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137655962 |
| LOTUS | LTS0204301 |
| wikiData | Q105025016 |