FR-900137
| Internal ID | ded11911-971d-4902-9a8b-41fc0d778066 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | N-[[(2S)-2-amino-4-methylpentanoyl]amino]-methoxy-N-methylphosphonamidic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)NN(C)P(=O)(O)OC)N |
| SMILES (Isomeric) | CC(C)C[C@@H](C(=O)NN(C)P(=O)(O)OC)N |
| InChI | InChI=1S/C8H20N3O4P/c1-6(2)5-7(9)8(12)10-11(3)16(13,14)15-4/h6-7H,5,9H2,1-4H3,(H,10,12)(H,13,14)/t7-/m0/s1 |
| InChI Key | JGZNDHCOJBAROW-ZETCQYMHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H20N3O4P |
| Molecular Weight | 253.24 g/mol |
| Exact Mass | 253.11914313 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 73706-58-8 |
| Antibiotic FR 900137 |
| L-Leucine, 2-(hydroxymethoxyphosphinyl)-2-methylhydrazide |
| FR-900137 |
| methyl hydrogen (2-(L-leucyl)-1-methylhydrazinyl)phosphonate |
| DTXSID70994568 |
| AKOS040746844 |
| N-[[(2S)-2-amino-4-methylpentanoyl]amino]-methoxy-N-methylphosphonamidic acid |
| 2-Amino-N-[hydroxy(methoxy)phosphoryl]-N,4-dimethylpentanehydrazonic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4639 | 46.39% |
| Caco-2 | - | 0.6939 | 69.39% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7147 | 71.47% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9473 | 94.73% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9513 | 95.13% |
| P-glycoprotein inhibitior | - | 0.9319 | 93.19% |
| P-glycoprotein substrate | - | 0.5480 | 54.80% |
| CYP3A4 substrate | - | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.7569 | 75.69% |
| CYP3A4 inhibition | - | 0.6400 | 64.00% |
| CYP2C9 inhibition | - | 0.8284 | 82.84% |
| CYP2C19 inhibition | - | 0.7665 | 76.65% |
| CYP2D6 inhibition | - | 0.9157 | 91.57% |
| CYP1A2 inhibition | - | 0.8328 | 83.28% |
| CYP2C8 inhibition | - | 0.9807 | 98.07% |
| CYP inhibitory promiscuity | - | 0.9916 | 99.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5210 | 52.10% |
| Eye corrosion | - | 0.9514 | 95.14% |
| Eye irritation | - | 0.9752 | 97.52% |
| Skin irritation | - | 0.7514 | 75.14% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6968 | 69.68% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5140 | 51.40% |
| Acute Oral Toxicity (c) | III | 0.5170 | 51.70% |
| Estrogen receptor binding | - | 0.8874 | 88.74% |
| Androgen receptor binding | - | 0.6131 | 61.31% |
| Thyroid receptor binding | - | 0.7145 | 71.45% |
| Glucocorticoid receptor binding | - | 0.8310 | 83.10% |
| Aromatase binding | - | 0.7648 | 76.48% |
| PPAR gamma | - | 0.6854 | 68.54% |
| Honey bee toxicity | - | 0.4824 | 48.24% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.3618 | 36.18% |
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 | 98.55% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.67% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.07% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.98% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.68% | 90.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.66% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.51% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.46% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.34% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.15% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.32% | 92.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.29% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.03% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.45% | 93.56% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 81.90% | 97.35% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.63% | 96.47% |
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 | 173208 |
| LOTUS | LTS0271225 |
| wikiData | Q82985557 |