5-bromo-3-[(4S,5R)-5-hydroxy-2-imino-1,3-dimethylimidazolidin-4-yl]-1H-indole-2-carboxylic acid
| Internal ID | f25f57c4-afff-4bda-b0f1-cf184501bb2c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | 5-bromo-3-[(4S,5R)-5-hydroxy-2-imino-1,3-dimethylimidazolidin-4-yl]-1H-indole-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H15BrN4O3/c1-18-11(12(20)19(2)14(18)16)9-7-5-6(15)3-4-8(7)17-10(9)13(21)22/h3-5,11-12,16-17,20H,1-2H3,(H,21,22)/t11-,12+/m0/s1 |
| InChI Key | FWOHCYISPAKLFL-NWDGAFQWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H15BrN4O3 |
| Molecular Weight | 367.20 g/mol |
| Exact Mass | 366.03275 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-bromo-3-[(4S,5R)-5-hydroxy-2-imino-1,3-dimethylimidazolidin-4-yl]-1H-indole-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5-bromo-3-4s5r-5-hydroxy-2-imino-13-dimethylimidazolidin-4-yl-1h-indole-2-carboxylic-acid.jpg "2D Structure of 5-bromo-3-[(4S,5R)-5-hydroxy-2-imino-1,3-dimethylimidazolidin-4-yl]-1H-indole-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9007 | 90.07% |
| Caco-2 | + | 0.5681 | 56.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4337 | 43.37% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5950 | 59.50% |
| P-glycoprotein inhibitior | - | 0.8896 | 88.96% |
| P-glycoprotein substrate | - | 0.7057 | 70.57% |
| CYP3A4 substrate | + | 0.5257 | 52.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.8929 | 89.29% |
| CYP2C9 inhibition | - | 0.8453 | 84.53% |
| CYP2C19 inhibition | - | 0.8318 | 83.18% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | + | 0.5263 | 52.63% |
| CYP2C8 inhibition | - | 0.7072 | 70.72% |
| CYP inhibitory promiscuity | - | 0.9451 | 94.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7180 | 71.80% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9164 | 91.64% |
| Skin irritation | - | 0.7925 | 79.25% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5644 | 56.44% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8663 | 86.63% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9336 | 93.36% |
| Acute Oral Toxicity (c) | III | 0.6099 | 60.99% |
| Estrogen receptor binding | + | 0.7044 | 70.44% |
| Androgen receptor binding | + | 0.7575 | 75.75% |
| Thyroid receptor binding | + | 0.6504 | 65.04% |
| Glucocorticoid receptor binding | + | 0.7878 | 78.78% |
| Aromatase binding | - | 0.5071 | 50.71% |
| PPAR gamma | + | 0.5943 | 59.43% |
| Honey bee toxicity | - | 0.9512 | 95.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8963 | 89.63% |
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 | 96.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.45% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.14% | 92.94% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.84% | 97.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.33% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.73% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.56% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.11% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.56% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.00% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.81% | 90.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.42% | 94.45% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.33% | 95.71% |
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 | 163188008 |
| LOTUS | LTS0093462 |
| wikiData | Q105003449 |