4-Amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
| Internal ID | 8bf27d50-fe1d-4522-80dc-06d645767078 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrimidines > Pyrrolo[2,3-d]pyrimidines |
| IUPAC Name | 4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H5N5/c8-1-4-2-10-7-5(4)6(9)11-3-12-7/h2-3H,(H3,9,10,11,12) |
| InChI Key | GFIPINBJCGELKW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C7H5N5 |
| Molecular Weight | 159.15 g/mol |
| Exact Mass | 159.05449518 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 1500-90-9 |
| Toyocamycin Aglycone |
| CHEMBL168415 |
| SCHEMBL7698538 |
| SCHEMBL7698540 |
| DTXSID60420548 |
| BAA50090 |
| DB-349164 |
| CS-0067317 |
| 4-amino-5-cyano-3h-pyrrolo[2,3-d]pyrimidine |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/4-amino-7h-pyrrolo23-dpyrimidine-5-carbonitrile.jpg "2D Structure of 4-Amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.5397 | 53.97% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7824 | 78.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9708 | 97.08% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8806 | 88.06% |
| P-glycoprotein inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein substrate | - | 0.8881 | 88.81% |
| CYP3A4 substrate | - | 0.6571 | 65.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.7210 | 72.10% |
| CYP2C9 inhibition | - | 0.6218 | 62.18% |
| CYP2C19 inhibition | - | 0.7585 | 75.85% |
| CYP2D6 inhibition | - | 0.9840 | 98.40% |
| CYP1A2 inhibition | + | 0.7230 | 72.30% |
| CYP2C8 inhibition | - | 0.7532 | 75.32% |
| CYP inhibitory promiscuity | - | 0.8090 | 80.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4522 | 45.22% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.8985 | 89.85% |
| Skin irritation | - | 0.5688 | 56.88% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6405 | 64.05% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9353 | 93.53% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4776 | 47.76% |
| Acute Oral Toxicity (c) | II | 0.6086 | 60.86% |
| Estrogen receptor binding | - | 0.6705 | 67.05% |
| Androgen receptor binding | - | 0.6963 | 69.63% |
| Thyroid receptor binding | - | 0.6208 | 62.08% |
| Glucocorticoid receptor binding | - | 0.6334 | 63.34% |
| Aromatase binding | + | 0.5480 | 54.80% |
| PPAR gamma | - | 0.7789 | 77.89% |
| Honey bee toxicity | - | 0.7725 | 77.25% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.8309 | 83.09% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.72% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.22% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.84% | 98.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.57% | 85.30% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.72% | 82.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL2148 | P52333 | Tyrosine-protein kinase JAK3 | 88.37% | 100.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 87.76% | 95.48% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.17% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.05% | 96.43% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.29% | 80.96% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.05% | 89.34% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.98% | 95.83% |
| CHEMBL3836 | P53667 | LIM domain kinase 1 | 83.05% | 90.05% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.99% | 93.65% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.77% | 95.69% |
| CHEMBL5932 | P53671 | LIM domain kinase 2 | 82.30% | 96.49% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 82.15% | 88.89% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.46% | 99.00% |
| CHEMBL267 | P12931 | Tyrosine-protein kinase SRC | 81.46% | 95.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.26% | 95.58% |
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 | 5496048 |
| LOTUS | LTS0067484 |
| wikiData | Q82231847 |