2-amino-5-(aminomethyl)-1,5-dihydropyrrolo[2,3-d]pyrimidin-4-one
| Internal ID | 05ddaab0-d4d8-4dab-b355-3e524a5bbfb7 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrimidines |
| IUPAC Name | 2-amino-5-(aminomethyl)-1,5-dihydropyrrolo[2,3-d]pyrimidin-4-one |
| SMILES (Canonical) | C1=NC2=C(C1CN)C(=O)N=C(N2)N |
| SMILES (Isomeric) | C1=NC2=C(C1CN)C(=O)N=C(N2)N |
| InChI | InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2-3H,1,8H2,(H3,9,11,12,13) |
| InChI Key | YOOCQXHZDKMDJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H9N5O |
| Molecular Weight | 179.18 g/mol |
| Exact Mass | 179.08070993 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -0.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-amino-5-(aminomethyl)-1,5-dihydropyrrolo[2,3-d]pyrimidin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-5-aminomethyl-15-dihydropyrrolo23-dpyrimidin-4-one.jpg "2D Structure of 2-amino-5-(aminomethyl)-1,5-dihydropyrrolo[2,3-d]pyrimidin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.9454 | 94.54% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4760 | 47.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9601 | 96.01% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8891 | 88.91% |
| P-glycoprotein inhibitior | - | 0.9757 | 97.57% |
| P-glycoprotein substrate | - | 0.8159 | 81.59% |
| CYP3A4 substrate | - | 0.6955 | 69.55% |
| CYP2C9 substrate | - | 0.8055 | 80.55% |
| CYP2D6 substrate | - | 0.8472 | 84.72% |
| CYP3A4 inhibition | - | 0.8537 | 85.37% |
| CYP2C9 inhibition | - | 0.9384 | 93.84% |
| CYP2C19 inhibition | - | 0.8608 | 86.08% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | - | 0.5608 | 56.08% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.9470 | 94.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5689 | 56.89% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8436 | 84.36% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6618 | 66.18% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8519 | 85.19% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6305 | 63.05% |
| Acute Oral Toxicity (c) | III | 0.6021 | 60.21% |
| Estrogen receptor binding | - | 0.6893 | 68.93% |
| Androgen receptor binding | - | 0.7499 | 74.99% |
| Thyroid receptor binding | - | 0.5653 | 56.53% |
| Glucocorticoid receptor binding | - | 0.7453 | 74.53% |
| Aromatase binding | + | 0.5290 | 52.90% |
| PPAR gamma | - | 0.5837 | 58.37% |
| Honey bee toxicity | - | 0.8860 | 88.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.9123 | 91.23% |
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 |
|---|---|---|---|---|
| CHEMBL1952 | P04818 | Thymidylate synthase | 90.80% | 93.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.30% | 85.30% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.88% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.61% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.47% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.24% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101692564 |
| LOTUS | LTS0271533 |
| wikiData | Q105351421 |