Thrazarine
| Internal ID | 11d0360e-2c91-44ff-9a8f-2f8e84559dc6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids |
| IUPAC Name | 2-amino-3-(2-diazo-3-hydroxybutanoyl)oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H11N3O5/c1-3(11)5(10-9)7(14)15-2-4(8)6(12)13/h3-4,11H,2,8H2,1H3,(H,12,13) |
| InChI Key | WAKGSHQRLIGGLB-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C7H11N3O5 |
| Molecular Weight | 217.18 g/mol |
| Exact Mass | 217.06987046 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -3.50 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| FR 900840 |
| NIOSH/EK7771000 |
| 2-Diazo-3-hydroxybutanoic acid 2-amino-2-carboxyethyl ester |
| EK77710000 |
| Butanoic acid, 2-diazo-3-hydroxy-, 2-amino-2-carboxyethyl ester |
| NSC619797 |
| NSC-619797 |
| 2-amino-3-(2-diazo-3-hydroxybutanoyl)oxypropanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7595 | 75.95% |
| Caco-2 | - | 0.8982 | 89.82% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7070 | 70.70% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9197 | 91.97% |
| P-glycoprotein inhibitior | - | 0.9693 | 96.93% |
| P-glycoprotein substrate | - | 0.9439 | 94.39% |
| CYP3A4 substrate | - | 0.6241 | 62.41% |
| CYP2C9 substrate | - | 0.8044 | 80.44% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.8018 | 80.18% |
| CYP2C9 inhibition | - | 0.8806 | 88.06% |
| CYP2C19 inhibition | - | 0.8738 | 87.38% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.8086 | 80.86% |
| CYP2C8 inhibition | - | 0.9457 | 94.57% |
| CYP inhibitory promiscuity | - | 0.9950 | 99.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5211 | 52.11% |
| Carcinogenicity (trinary) | Danger | 0.6752 | 67.52% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | - | 0.8011 | 80.11% |
| Skin irritation | - | 0.7517 | 75.17% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8357 | 83.57% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9078 | 90.78% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7556 | 75.56% |
| Acute Oral Toxicity (c) | II | 0.5552 | 55.52% |
| Estrogen receptor binding | - | 0.6320 | 63.20% |
| Androgen receptor binding | - | 0.8271 | 82.71% |
| Thyroid receptor binding | - | 0.7600 | 76.00% |
| Glucocorticoid receptor binding | - | 0.5744 | 57.44% |
| Aromatase binding | - | 0.7257 | 72.57% |
| PPAR gamma | - | 0.8114 | 81.14% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.7704 | 77.04% |
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 | 98.42% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.62% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.40% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.58% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.59% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.04% | 97.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.59% | 86.92% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.09% | 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 | 359142 |
| LOTUS | LTS0002300 |
| wikiData | Q104397861 |