4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-(3,3-diaminoprop-2-enylidene)-1H-pyrrole-2-carboxamide
| Internal ID | c13caad6-c494-44f7-974a-7e8500569638 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-(3,3-diaminoprop-2-enylidene)-1H-pyrrole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H17N7O2/c14-10(15)3-4-17-12(21)9-5-7(6-18-9)19-13(22)8-1-2-11(16)20-8/h3-6,8,18H,1-2,14-15H2,(H2,16,20)(H,19,22) |
| InChI Key | PPWJRIYYHYBQEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H17N7O2 |
| Molecular Weight | 303.32 g/mol |
| Exact Mass | 303.14437281 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-(3,3-diaminoprop-2-enylidene)-1H-pyrrole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/1af56030-8751-11ee-b0ed-015cacc1e2d4.jpg "2D Structure of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-(3,3-diaminoprop-2-enylidene)-1H-pyrrole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9634 | 96.34% |
| Caco-2 | - | 0.7963 | 79.63% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3846 | 38.46% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5612 | 56.12% |
| P-glycoprotein inhibitior | - | 0.8211 | 82.11% |
| P-glycoprotein substrate | - | 0.5853 | 58.53% |
| CYP3A4 substrate | + | 0.5518 | 55.18% |
| CYP2C9 substrate | - | 0.7726 | 77.26% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7641 | 76.41% |
| CYP2C19 inhibition | - | 0.7825 | 78.25% |
| CYP2D6 inhibition | - | 0.8767 | 87.67% |
| CYP1A2 inhibition | - | 0.6803 | 68.03% |
| CYP2C8 inhibition | - | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | - | 0.8637 | 86.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5544 | 55.44% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9917 | 99.17% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4812 | 48.12% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7105 | 71.05% |
| Acute Oral Toxicity (c) | III | 0.6189 | 61.89% |
| Estrogen receptor binding | + | 0.5716 | 57.16% |
| Androgen receptor binding | + | 0.6307 | 63.07% |
| Thyroid receptor binding | + | 0.7607 | 76.07% |
| Glucocorticoid receptor binding | + | 0.7032 | 70.32% |
| Aromatase binding | + | 0.8229 | 82.29% |
| PPAR gamma | + | 0.7392 | 73.92% |
| Honey bee toxicity | - | 0.8644 | 86.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.8505 | 85.05% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.59% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.75% | 92.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.96% | 89.34% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 89.06% | 96.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.05% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.06% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.71% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL3835 | P51955 | Serine/threonine-protein kinase NEK2 | 85.16% | 80.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.57% | 93.03% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.49% | 80.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.88% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.01% | 99.23% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 81.59% | 96.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.30% | 90.71% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.01% | 98.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.24% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 169983 |
| LOTUS | LTS0199363 |
| wikiData | Q105213075 |