4-amino-7-[(2R,3R,4S)-3-hydroxy-4-methoxy-2-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
| Internal ID | a1bcb081-0555-4403-b0ec-0893882439e5 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrimidines > Pyrrolo[2,3-d]pyrimidines |
| IUPAC Name | 4-amino-7-[(2R,3R,4S)-3-hydroxy-4-methoxy-2-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| SMILES (Canonical) | CC1(C(C(C(=C)O1)OC)O)N2C=C(C3=C(N=CN=C32)N)C#N |
| SMILES (Isomeric) | C[C@@]1([C@@H]([C@@H](C(=C)O1)OC)O)N2C=C(C3=C(N=CN=C32)N)C#N |
| InChI | InChI=1S/C14H15N5O3/c1-7-10(21-3)11(20)14(2,22-7)19-5-8(4-15)9-12(16)17-6-18-13(9)19/h5-6,10-11,20H,1H2,2-3H3,(H2,16,17,18)/t10-,11-,14-/m1/s1 |
| InChI Key | CDDYKDKFQBXIJH-JTNHKYCSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H15N5O3 |
| Molecular Weight | 301.30 g/mol |
| Exact Mass | 301.11748936 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-amino-7-[(2R,3R,4S)-3-hydroxy-4-methoxy-2-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/681a3950-8162-11ee-83d2-a5ac1b81e49d.jpg "2D Structure of 4-amino-7-[(2R,3R,4S)-3-hydroxy-4-methoxy-2-methyl-5-methylideneoxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9297 | 92.97% |
| Caco-2 | - | 0.5916 | 59.16% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.4194 | 41.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | - | 0.8116 | 81.16% |
| P-glycoprotein substrate | - | 0.6371 | 63.71% |
| CYP3A4 substrate | + | 0.6389 | 63.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.6281 | 62.81% |
| CYP2C9 inhibition | - | 0.7028 | 70.28% |
| CYP2C19 inhibition | - | 0.6474 | 64.74% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | - | 0.7646 | 76.46% |
| CYP2C8 inhibition | + | 0.6323 | 63.23% |
| CYP inhibitory promiscuity | - | 0.8693 | 86.93% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4748 | 47.48% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8654 | 86.54% |
| Skin irritation | - | 0.7873 | 78.73% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7918 | 79.18% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7469 | 74.69% |
| Acute Oral Toxicity (c) | III | 0.5253 | 52.53% |
| Estrogen receptor binding | + | 0.5696 | 56.96% |
| Androgen receptor binding | - | 0.4890 | 48.90% |
| Thyroid receptor binding | + | 0.7625 | 76.25% |
| Glucocorticoid receptor binding | + | 0.6190 | 61.90% |
| Aromatase binding | + | 0.8027 | 80.27% |
| PPAR gamma | - | 0.5387 | 53.87% |
| Honey bee toxicity | - | 0.6839 | 68.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5090 | 50.90% |
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 | 99.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.27% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.00% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.87% | 96.43% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.57% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.12% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.07% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.64% | 95.89% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 89.22% | 88.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.90% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.62% | 93.65% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.61% | 92.94% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.42% | 95.69% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.07% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.46% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.36% | 98.75% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.34% | 97.31% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 82.27% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.86% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163187431 |
| LOTUS | LTS0180237 |
| wikiData | Q104954267 |