(5E)-2-imino-5-(1H-indol-3-ylmethylidene)-1,3-dimethylimidazolidin-4-one
| Internal ID | 620631ad-8dca-4a4f-89d9-58b5a9f339ab |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5E)-2-imino-5-(1H-indol-3-ylmethylidene)-1,3-dimethylimidazolidin-4-one |
| SMILES (Canonical) | CN1C(=CC2=CNC3=CC=CC=C32)C(=O)N(C1=N)C |
| SMILES (Isomeric) | CN1/C(=C/C2=CNC3=CC=CC=C32)/C(=O)N(C1=N)C |
| InChI | InChI=1S/C14H14N4O/c1-17-12(13(19)18(2)14(17)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,15-16H,1-2H3/b12-7+,15-14? |
| InChI Key | AZGOVLGMSGAOMP-FZYUQVBKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H14N4O |
| Molecular Weight | 254.29 g/mol |
| Exact Mass | 254.11676108 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.8563 | 85.63% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5254 | 52.54% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.9250 | 92.50% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6131 | 61.31% |
| P-glycoprotein inhibitior | - | 0.8343 | 83.43% |
| P-glycoprotein substrate | - | 0.8285 | 82.85% |
| CYP3A4 substrate | + | 0.5422 | 54.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8016 | 80.16% |
| CYP3A4 inhibition | - | 0.6180 | 61.80% |
| CYP2C9 inhibition | - | 0.7704 | 77.04% |
| CYP2C19 inhibition | - | 0.7049 | 70.49% |
| CYP2D6 inhibition | - | 0.8855 | 88.55% |
| CYP1A2 inhibition | + | 0.6819 | 68.19% |
| CYP2C8 inhibition | - | 0.8546 | 85.46% |
| CYP inhibitory promiscuity | - | 0.7149 | 71.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5743 | 57.43% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.8525 | 85.25% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6707 | 67.07% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8180 | 81.80% |
| Nephrotoxicity | - | 0.5831 | 58.31% |
| Acute Oral Toxicity (c) | III | 0.5189 | 51.89% |
| Estrogen receptor binding | + | 0.9072 | 90.72% |
| Androgen receptor binding | - | 0.5267 | 52.67% |
| Thyroid receptor binding | + | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | + | 0.7926 | 79.26% |
| Aromatase binding | + | 0.8709 | 87.09% |
| PPAR gamma | + | 0.5267 | 52.67% |
| Honey bee toxicity | - | 0.8852 | 88.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6389 | 63.89% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A |
35 nM |
IC50 |
via Super-PRED
|
| CHEMBL224 | P28223 | Serotonin 2a (5-HT2a) receptor |
598 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.97% | 92.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.99% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.73% | 91.11% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.17% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.93% | 88.56% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 84.15% | 81.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.99% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.97% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.76% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.06% | 86.33% |
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 | 5359000 |
| LOTUS | LTS0035602 |
| wikiData | Q104921663 |