2-amino-N-(3-aminopropyl)-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
| Internal ID | cc842c7b-cc62-424d-890b-eeced75c8e8a |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidinecarboxylic acids and derivatives > Pyrimidinecarboxamides |
| IUPAC Name | 2-amino-N-(3-aminopropyl)-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14N6O2/c11-2-1-3-13-8(17)5-4-14-7-6(5)9(18)16-10(12)15-7/h4H,1-3,11H2,(H,13,17)(H4,12,14,15,16,18) |
| InChI Key | VJLKKBXETQVDAL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14N6O2 |
| Molecular Weight | 250.26 g/mol |
| Exact Mass | 250.11782371 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -1.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-amino-N-(3-aminopropyl)-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-n-3-aminopropyl-4-oxo-17-dihydropyrrolo23-dpyrimidine-5-carboxamide.jpg "2D Structure of 2-amino-N-(3-aminopropyl)-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.8952 | 89.52% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.4697 | 46.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9316 | 93.16% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9434 | 94.34% |
| P-glycoprotein inhibitior | - | 0.9492 | 94.92% |
| P-glycoprotein substrate | + | 0.7785 | 77.85% |
| CYP3A4 substrate | - | 0.5619 | 56.19% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8198 | 81.98% |
| CYP3A4 inhibition | - | 0.7881 | 78.81% |
| CYP2C9 inhibition | - | 0.8829 | 88.29% |
| CYP2C19 inhibition | - | 0.8470 | 84.70% |
| CYP2D6 inhibition | - | 0.8393 | 83.93% |
| CYP1A2 inhibition | - | 0.7409 | 74.09% |
| CYP2C8 inhibition | - | 0.8645 | 86.45% |
| CYP inhibitory promiscuity | - | 0.8555 | 85.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9698 | 96.98% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5154 | 51.54% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6594 | 65.94% |
| Acute Oral Toxicity (c) | III | 0.6292 | 62.92% |
| Estrogen receptor binding | - | 0.6324 | 63.24% |
| Androgen receptor binding | + | 0.6465 | 64.65% |
| Thyroid receptor binding | + | 0.5849 | 58.49% |
| Glucocorticoid receptor binding | - | 0.5162 | 51.62% |
| Aromatase binding | + | 0.7259 | 72.59% |
| PPAR gamma | + | 0.6039 | 60.39% |
| Honey bee toxicity | - | 0.9252 | 92.52% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.9514 | 95.14% |
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 | 95.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.41% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.46% | 81.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.68% | 98.59% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.57% | 87.67% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.54% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.96% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.67% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.79% | 98.95% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 85.86% | 90.48% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 85.39% | 93.24% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.35% | 82.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.24% | 94.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 84.98% | 93.53% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.69% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.10% | 90.71% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.43% | 80.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.34% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.46% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.02% | 94.01% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.96% | 94.42% |
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 | 132048 |
| LOTUS | LTS0013941 |
| wikiData | Q77568170 |