2-[(6-bromo-1H-indole-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
| Internal ID | 347a99a0-f64a-48f0-9698-19e66ebcedf9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives |
| IUPAC Name | 2-[(6-bromo-1H-indole-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | C1=CC2=C(C=C1Br)NC=C2C(=O)NC(CCCN=C(N)N)C(=O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1Br)NC=C2C(=O)NC(CCCN=C(N)N)C(=O)O |
| InChI | InChI=1S/C15H18BrN5O3/c16-8-3-4-9-10(7-20-12(9)6-8)13(22)21-11(14(23)24)2-1-5-19-15(17)18/h3-4,6-7,11,20H,1-2,5H2,(H,21,22)(H,23,24)(H4,17,18,19) |
| InChI Key | BOUZPZUPASLVSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18BrN5O3 |
| Molecular Weight | 396.24 g/mol |
| Exact Mass | 395.05930 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[(6-bromo-1H-indole-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-6-bromo-1h-indole-3-carbonylamino-5-diaminomethylideneaminopentanoic-acid.jpg "2D Structure of 2-[(6-bromo-1H-indole-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8374 | 83.74% |
| Caco-2 | - | 0.8517 | 85.17% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5852 | 58.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.6409 | 64.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6089 | 60.89% |
| P-glycoprotein inhibitior | - | 0.8472 | 84.72% |
| P-glycoprotein substrate | + | 0.5260 | 52.60% |
| CYP3A4 substrate | + | 0.5488 | 54.88% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.8106 | 81.06% |
| CYP2C9 inhibition | - | 0.8388 | 83.88% |
| CYP2C19 inhibition | - | 0.8034 | 80.34% |
| CYP2D6 inhibition | - | 0.8522 | 85.22% |
| CYP1A2 inhibition | - | 0.6204 | 62.04% |
| CYP2C8 inhibition | - | 0.7617 | 76.17% |
| CYP inhibitory promiscuity | - | 0.9462 | 94.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8622 | 86.22% |
| Carcinogenicity (trinary) | Non-required | 0.6131 | 61.31% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9849 | 98.49% |
| Skin irritation | - | 0.7913 | 79.13% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5307 | 53.07% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5708 | 57.08% |
| skin sensitisation | - | 0.8506 | 85.06% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8179 | 81.79% |
| Acute Oral Toxicity (c) | III | 0.5937 | 59.37% |
| Estrogen receptor binding | + | 0.5964 | 59.64% |
| Androgen receptor binding | + | 0.6034 | 60.34% |
| Thyroid receptor binding | + | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.7650 | 76.50% |
| Aromatase binding | + | 0.7498 | 74.98% |
| PPAR gamma | + | 0.6535 | 65.35% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.4049 | 40.49% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.09% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.60% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.09% | 89.62% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 89.97% | 95.52% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 89.30% | 82.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.74% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.58% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.48% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.44% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.65% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.43% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.99% | 94.01% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.81% | 90.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.43% | 87.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.04% | 93.24% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 81.87% | 92.80% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.58% | 97.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.08% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.91% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.50% | 90.17% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.33% | 97.88% |
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 | 85208334 |
| LOTUS | LTS0027052 |
| wikiData | Q104940715 |