2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylsulfanylpropanamide
| Internal ID | a15eb947-ec71-4b10-84d2-7ebf0edc4322 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Purine nucleosides > Purine 3-deoxyribonucleosides |
| IUPAC Name | 2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylsulfanylpropanamide |
| SMILES (Canonical) | CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CSC)N)O |
| SMILES (Isomeric) | CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CSC)N)O |
| InChI | InChI=1S/C16H25N7O4S/c1-22(2)13-11-14(19-6-18-13)23(7-20-11)16-12(25)10(9(4-24)27-16)21-15(26)8(17)5-28-3/h6-10,12,16,24-25H,4-5,17H2,1-3H3,(H,21,26) |
| InChI Key | INAIUCSAMKOUMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25N7O4S |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.16887348 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.68 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylsulfanylpropanamide](https://plantaedb.com/storage/docs/compounds/2023/11/2d6b7610-83f0-11ee-a139-23c49a18c087.jpg "2D Structure of 2-amino-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-methylsulfanylpropanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8442 | 84.42% |
| Caco-2 | - | 0.8859 | 88.59% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5463 | 54.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6897 | 68.97% |
| P-glycoprotein inhibitior | - | 0.7407 | 74.07% |
| P-glycoprotein substrate | + | 0.7200 | 72.00% |
| CYP3A4 substrate | + | 0.5855 | 58.55% |
| CYP2C9 substrate | - | 0.7955 | 79.55% |
| CYP2D6 substrate | - | 0.8331 | 83.31% |
| CYP3A4 inhibition | - | 0.9285 | 92.85% |
| CYP2C9 inhibition | - | 0.9135 | 91.35% |
| CYP2C19 inhibition | - | 0.9277 | 92.77% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.9168 | 91.68% |
| CYP2C8 inhibition | - | 0.7119 | 71.19% |
| CYP inhibitory promiscuity | - | 0.9772 | 97.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5870 | 58.70% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9725 | 97.25% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5696 | 56.96% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7930 | 79.30% |
| skin sensitisation | - | 0.8528 | 85.28% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6095 | 60.95% |
| Acute Oral Toxicity (c) | III | 0.6357 | 63.57% |
| Estrogen receptor binding | + | 0.7423 | 74.23% |
| Androgen receptor binding | - | 0.4845 | 48.45% |
| Thyroid receptor binding | + | 0.5643 | 56.43% |
| Glucocorticoid receptor binding | + | 0.5950 | 59.50% |
| Aromatase binding | + | 0.6454 | 64.54% |
| PPAR gamma | - | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.8260 | 82.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8350 | 83.50% |
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 | 99.58% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.15% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.27% | 95.93% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.33% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.09% | 99.17% |
| CHEMBL3589 | P55263 | Adenosine kinase | 91.69% | 98.05% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 87.58% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.51% | 95.64% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.21% | 80.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.29% | 82.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.09% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.41% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.72% | 92.29% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.60% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.37% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.46% | 99.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.27% | 98.05% |
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| PubChem | 163061922 |
| LOTUS | LTS0129868 |
| wikiData | Q104168937 |