2-Amino-4-methoxy-5-cyanopyrrolo(2,3-d)pyrimidine
| Internal ID | e3a56d41-d82f-4ea8-beaf-2eb9aa7455ce |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrimidines > Pyrrolo[2,3-d]pyrimidines |
| IUPAC Name | 2-amino-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H7N5O/c1-14-7-5-4(2-9)3-11-6(5)12-8(10)13-7/h3H,1H3,(H3,10,11,12,13) |
| InChI Key | DJVUSGZUMUFRHT-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C8H7N5O |
| Molecular Weight | 189.17 g/mol |
| Exact Mass | 189.06505986 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2-amino-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| 2-Amino-4-methoxy-5-cyanopyrrolo(2,3-d)pyrimidine |
| 2-amino-4-methoxy-7H-pyrrolo(2,3-d)pyrimidine-5-carbonitrile |
| RefChem:85210 |
| CHEMBL3318488 |
| CHEBI:226572 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.8340 | 83.40% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4046 | 40.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9562 | 95.62% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8769 | 87.69% |
| P-glycoprotein inhibitior | - | 0.9679 | 96.79% |
| P-glycoprotein substrate | - | 0.6971 | 69.71% |
| CYP3A4 substrate | - | 0.5673 | 56.73% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.7067 | 70.67% |
| CYP2C9 inhibition | - | 0.8499 | 84.99% |
| CYP2C19 inhibition | - | 0.6643 | 66.43% |
| CYP2D6 inhibition | - | 0.7897 | 78.97% |
| CYP1A2 inhibition | + | 0.7614 | 76.14% |
| CYP2C8 inhibition | - | 0.6867 | 68.67% |
| CYP inhibitory promiscuity | - | 0.9536 | 95.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4808 | 48.08% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.4791 | 47.91% |
| Skin irritation | - | 0.7946 | 79.46% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5836 | 58.36% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5915 | 59.15% |
| skin sensitisation | - | 0.9232 | 92.32% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6618 | 66.18% |
| Estrogen receptor binding | - | 0.6913 | 69.13% |
| Androgen receptor binding | - | 0.7990 | 79.90% |
| Thyroid receptor binding | - | 0.5687 | 56.87% |
| Glucocorticoid receptor binding | - | 0.5556 | 55.56% |
| Aromatase binding | + | 0.6899 | 68.99% |
| PPAR gamma | - | 0.6631 | 66.31% |
| Honey bee toxicity | - | 0.8719 | 87.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.9028 | 90.28% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 97.03% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.38% | 90.17% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 94.20% | 80.96% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.63% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.44% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.63% | 91.11% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 89.22% | 95.48% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.26% | 95.83% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.38% | 83.82% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.55% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.04% | 96.00% |
| CHEMBL4158 | P49327 | Fatty acid synthase | 81.87% | 82.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.80% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.59% | 96.67% |
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 | 10511844 |
| LOTUS | LTS0085382 |
| wikiData | Q103818454 |