Methyl 2-[[3-hydroxy-2-[(1-methyl-2,4-dioxopteridine-6-carbonyl)amino]butanoyl]amino]benzoate
| Internal ID | ac484e86-a660-47df-8956-da831234f765 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | methyl 2-[[3-hydroxy-2-[(1-methyl-2,4-dioxopteridine-6-carbonyl)amino]butanoyl]amino]benzoate |
| SMILES (Canonical) | CC(C(C(=O)NC1=CC=CC=C1C(=O)OC)NC(=O)C2=CN=C3C(=N2)C(=O)NC(=O)N3C)O |
| SMILES (Isomeric) | CC(C(C(=O)NC1=CC=CC=C1C(=O)OC)NC(=O)C2=CN=C3C(=N2)C(=O)NC(=O)N3C)O |
| InChI | InChI=1S/C20H20N6O7/c1-9(27)13(17(29)23-11-7-5-4-6-10(11)19(31)33-3)24-16(28)12-8-21-15-14(22-12)18(30)25-20(32)26(15)2/h4-9,13,27H,1-3H3,(H,23,29)(H,24,28)(H,25,30,32) |
| InChI Key | YVUJATOOBNWJDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20N6O7 |
| Molecular Weight | 456.40 g/mol |
| Exact Mass | 456.13934700 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[[3-hydroxy-2-[(1-methyl-2,4-dioxopteridine-6-carbonyl)amino]butanoyl]amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-3-hydroxy-2-1-methyl-24-dioxopteridine-6-carbonylaminobutanoylaminobenzoate.jpg "2D Structure of Methyl 2-[[3-hydroxy-2-[(1-methyl-2,4-dioxopteridine-6-carbonyl)amino]butanoyl]amino]benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.40% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.55% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.51% | 98.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.36% | 83.82% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.21% | 81.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.61% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.72% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.27% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.23% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.62% | 92.67% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.67% | 87.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.17% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.97% | 94.42% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.41% | 93.10% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 86.06% | 85.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.89% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.01% | 92.97% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.41% | 96.67% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.32% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.38% | 99.17% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.24% | 95.39% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.58% | 97.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.07% | 89.34% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.79% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.14% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063906 |
| LOTUS | LTS0073638 |
| wikiData | Q104202133 |