3-(Uracil-1-yl)-L-alanine
| Internal ID | a53d8648-e9fe-489e-aecc-eacb9a50667f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids |
| IUPAC Name | (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate |
| SMILES (Canonical) | C1=CN(C(=O)NC1=O)CC(C(=O)[O-])[NH3+] |
| SMILES (Isomeric) | C1=CN(C(=O)NC1=O)C[C@@H](C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1 |
| InChI Key | FACUYWPMDKTVFU-BYPYZUCNSA-N |
| Popularity | 36 references in papers |
| Molecular Formula | C7H9N3O4 |
| Molecular Weight | 199.16 g/mol |
| Exact Mass | 199.05930578 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -4.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEBI:57543 |
| 3-(uracil-1-yl)-L-alanine zwitterion |
| (2S)-2-azaniumyl-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate |
| (2S)-2-azaniumyl-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8171 | 81.71% |
| Caco-2 | - | 0.8839 | 88.39% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4535 | 45.35% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.9644 | 96.44% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | - | 0.9658 | 96.58% |
| P-glycoprotein inhibitior | - | 0.9919 | 99.19% |
| P-glycoprotein substrate | - | 0.9228 | 92.28% |
| CYP3A4 substrate | - | 0.6535 | 65.35% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.9882 | 98.82% |
| CYP2C9 inhibition | - | 0.9447 | 94.47% |
| CYP2C19 inhibition | - | 0.9127 | 91.27% |
| CYP2D6 inhibition | - | 0.8236 | 82.36% |
| CYP1A2 inhibition | - | 0.9215 | 92.15% |
| CYP2C8 inhibition | - | 0.9436 | 94.36% |
| CYP inhibitory promiscuity | - | 0.9809 | 98.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6374 | 63.74% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9409 | 94.09% |
| Skin irritation | - | 0.7773 | 77.73% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8601 | 86.01% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6955 | 69.55% |
| skin sensitisation | - | 0.8970 | 89.70% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6147 | 61.47% |
| Acute Oral Toxicity (c) | III | 0.6681 | 66.81% |
| Estrogen receptor binding | - | 0.9504 | 95.04% |
| Androgen receptor binding | - | 0.6726 | 67.26% |
| Thyroid receptor binding | - | 0.8617 | 86.17% |
| Glucocorticoid receptor binding | - | 0.6687 | 66.87% |
| Aromatase binding | - | 0.8885 | 88.85% |
| PPAR gamma | - | 0.7576 | 75.76% |
| Honey bee toxicity | - | 0.9405 | 94.05% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7450 | 74.50% |
| Fish aquatic toxicity | - | 0.6430 | 64.30% |
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 | 97.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.11% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.95% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.87% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.33% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25200769 |
| NPASS | NPC192521 |
| ChEMBL | CHEMBL122005 |