4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioic acid
| Internal ID | 80df26c4-2705-4b15-ad4b-da83e8517145 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrrolopyrimidine nucleosides and nucleotides |
| IUPAC Name | 4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15N5O4S/c13-9-6-4(10(14)22)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,22)(H2,13,15,16) |
| InChI Key | XZOKDXWQSCIKCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H15N5O4S |
| Molecular Weight | 325.35 g/mol |
| Exact Mass | 325.08447515 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.12 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/99235110-838b-11ee-a2df-a10b3e234313.jpg "2D Structure of 4-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidothioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5767 | 57.67% |
| Caco-2 | - | 0.8934 | 89.34% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Nucleus | 0.4005 | 40.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9062 | 90.62% |
| P-glycoprotein inhibitior | - | 0.8683 | 86.83% |
| P-glycoprotein substrate | - | 0.8196 | 81.96% |
| CYP3A4 substrate | - | 0.5463 | 54.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.9340 | 93.40% |
| CYP2C9 inhibition | - | 0.9110 | 91.10% |
| CYP2C19 inhibition | - | 0.9074 | 90.74% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.8873 | 88.73% |
| CYP2C8 inhibition | - | 0.6846 | 68.46% |
| CYP inhibitory promiscuity | - | 0.9503 | 95.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9812 | 98.12% |
| Skin irritation | - | 0.7512 | 75.12% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.5545 | 55.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4646 | 46.46% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6101 | 61.01% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7180 | 71.80% |
| Acute Oral Toxicity (c) | III | 0.4036 | 40.36% |
| Estrogen receptor binding | + | 0.6832 | 68.32% |
| Androgen receptor binding | + | 0.7593 | 75.93% |
| Thyroid receptor binding | + | 0.6604 | 66.04% |
| Glucocorticoid receptor binding | + | 0.5396 | 53.96% |
| Aromatase binding | + | 0.8580 | 85.80% |
| PPAR gamma | + | 0.6588 | 65.88% |
| Honey bee toxicity | - | 0.8368 | 83.68% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7639 | 76.39% |
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 |
|---|---|---|---|---|
| CHEMBL3589 | P55263 | Adenosine kinase | 99.41% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 95.25% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.21% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.39% | 82.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.92% | 80.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.90% | 98.46% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.12% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.98% | 86.92% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.46% | 93.10% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.30% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 266938 |
| LOTUS | LTS0179932 |
| wikiData | Q82922117 |