2-amino-N-(3-amino-3-iminopropyl)-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
| Internal ID | f2b21985-8af8-4b6d-9b2d-12fea0fa54db |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidinecarboxylic acids and derivatives > Pyrimidinecarboxamides |
| IUPAC Name | 2-amino-N-(3-amino-3-iminopropyl)-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide |
| SMILES (Canonical) | C1=C(C2=C(N1)NC(=NC2=O)N)C(=O)NCCC(=N)N |
| SMILES (Isomeric) | C1=C(C2=C(N1)NC(=NC2=O)N)C(=O)NCCC(=N)N |
| InChI | InChI=1S/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19) |
| InChI Key | APPZNNNSVGCTRW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H13N7O2 |
| Molecular Weight | 263.26 g/mol |
| Exact Mass | 263.11307268 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -1.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-amino-N-(3-amino-3-iminopropyl)-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-n-3-amino-3-iminopropyl-4-oxo-17-dihydropyrrolo23-dpyrimidine-5-carboxamide.jpg "2D Structure of 2-amino-N-(3-amino-3-iminopropyl)-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | - | 0.8809 | 88.09% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4151 | 41.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9355 | 93.55% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.8209 | 82.09% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | - | 0.9346 | 93.46% |
| P-glycoprotein substrate | + | 0.7167 | 71.67% |
| CYP3A4 substrate | - | 0.5501 | 55.01% |
| CYP2C9 substrate | - | 0.7917 | 79.17% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.7758 | 77.58% |
| CYP2C9 inhibition | - | 0.9062 | 90.62% |
| CYP2C19 inhibition | - | 0.8781 | 87.81% |
| CYP2D6 inhibition | - | 0.8105 | 81.05% |
| CYP1A2 inhibition | - | 0.6675 | 66.75% |
| CYP2C8 inhibition | - | 0.8335 | 83.35% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5644 | 56.44% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9813 | 98.13% |
| Skin irritation | - | 0.7830 | 78.30% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4489 | 44.89% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8752 | 87.52% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7404 | 74.04% |
| Acute Oral Toxicity (c) | III | 0.6138 | 61.38% |
| Estrogen receptor binding | - | 0.6279 | 62.79% |
| Androgen receptor binding | + | 0.5982 | 59.82% |
| Thyroid receptor binding | + | 0.5954 | 59.54% |
| Glucocorticoid receptor binding | + | 0.5781 | 57.81% |
| Aromatase binding | + | 0.6981 | 69.81% |
| PPAR gamma | + | 0.7068 | 70.68% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.9355 | 93.55% |
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 | 95.93% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.78% | 83.10% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.57% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.25% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.12% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 89.76% | 93.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.05% | 83.82% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 86.90% | 90.48% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.54% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.31% | 91.11% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.50% | 82.86% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.31% | 98.75% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 83.16% | 93.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.43% | 94.00% |
| CHEMBL1628481 | P35414 | Apelin receptor | 82.42% | 97.89% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.08% | 94.01% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.83% | 87.67% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.74% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.42% | 90.71% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 81.02% | 81.58% |
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 | 132047 |
| LOTUS | LTS0248785 |
| wikiData | Q83028505 |