(3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
| Internal ID | 6e64a205-f42d-4105-9656-a55fd863ef61 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | (3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid |
| SMILES (Canonical) | CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N |
| SMILES (Isomeric) | CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](OC1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N |
| InChI | InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14?/m0/s1 |
| InChI Key | CXNPLSGKWMLZPZ-PKFDRDCVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26N8O5 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.20261596 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -5.20 |
| There are no found synonyms. |
![2D Structure of (3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/44ab6f50-860d-11ee-bad2-e551e167f826.jpg "2D Structure of (3S,6R)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.83% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.31% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.66% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.49% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.04% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.60% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.56% | 83.82% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.92% | 93.04% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.27% | 96.90% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.50% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.17% | 96.00% |
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 | 132285147 |
| LOTUS | LTS0224986 |
| wikiData | Q104394359 |