(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(3S)-3-(diaminomethylideneamino)-5-(methylamino)pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylic acid
| Internal ID | 296d8820-de8e-4848-aca7-cff268953047 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydroxypyrimidines |
| IUPAC Name | (2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(3S)-3-(diaminomethylideneamino)-5-(methylamino)pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26N8O5/c1-21-6-4-9(22-16(19)20)8-12(26)23-10-2-3-13(30-14(10)15(27)28)25-7-5-11(18)24-17(25)29/h2-3,5,7,9-10,13-14,21H,4,6,8H2,1H3,(H,23,26)(H,27,28)(H2,18,24,29)(H4,19,20,22)/t9-,10-,13+,14-/m0/s1 |
| InChI Key | VLSNCRSMCQBBPG-ZNIXKSQXSA-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) | 211.00 Ų |
| XlogP | -5.30 |
| Atomic LogP (AlogP) | -2.51 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(3S)-3-(diaminomethylideneamino)-5-(methylamino)pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fd3ef540-7fa1-11ee-8b83-274639b45a1c.jpg "2D Structure of (2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(3S)-3-(diaminomethylideneamino)-5-(methylamino)pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8219 | 82.19% |
| Caco-2 | - | 0.8801 | 88.01% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.3756 | 37.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8564 | 85.64% |
| P-glycoprotein inhibitior | - | 0.5270 | 52.70% |
| P-glycoprotein substrate | + | 0.6615 | 66.15% |
| CYP3A4 substrate | + | 0.6058 | 60.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.9327 | 93.27% |
| CYP2C9 inhibition | - | 0.7962 | 79.62% |
| CYP2C19 inhibition | - | 0.8163 | 81.63% |
| CYP2D6 inhibition | - | 0.8588 | 85.88% |
| CYP1A2 inhibition | - | 0.7876 | 78.76% |
| CYP2C8 inhibition | - | 0.7051 | 70.51% |
| CYP inhibitory promiscuity | - | 0.9679 | 96.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5789 | 57.89% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9851 | 98.51% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6498 | 64.98% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7730 | 77.30% |
| skin sensitisation | - | 0.8357 | 83.57% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5761 | 57.61% |
| Acute Oral Toxicity (c) | I | 0.6747 | 67.47% |
| Estrogen receptor binding | - | 0.4776 | 47.76% |
| Androgen receptor binding | + | 0.7647 | 76.47% |
| Thyroid receptor binding | + | 0.5239 | 52.39% |
| Glucocorticoid receptor binding | - | 0.5924 | 59.24% |
| Aromatase binding | - | 0.5780 | 57.80% |
| PPAR gamma | - | 0.4860 | 48.60% |
| Honey bee toxicity | - | 0.8687 | 86.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4685 | 46.85% |
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 | 97.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.21% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.55% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.48% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.40% | 93.04% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.31% | 87.16% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.97% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.24% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.54% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.83% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.11% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.78% | 95.56% |
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 | 163018417 |
| LOTUS | LTS0244016 |
| wikiData | Q105288662 |