(2S,3S)-N-[2-(5,6-dibromo-1H-indol-3-yl)ethyl]-3-methyl-2-(methylamino)pentanamide
| Internal ID | 4c3a00c1-f5ef-4734-aaf5-fbb2d34b8f1e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2S,3S)-N-[2-(5,6-dibromo-1H-indol-3-yl)ethyl]-3-methyl-2-(methylamino)pentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NCCC1=CNC2=CC(=C(C=C21)Br)Br)NC |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)NCCC1=CNC2=CC(=C(C=C21)Br)Br)NC |
| InChI | InChI=1S/C17H23Br2N3O/c1-4-10(2)16(20-3)17(23)21-6-5-11-9-22-15-8-14(19)13(18)7-12(11)15/h7-10,16,20,22H,4-6H2,1-3H3,(H,21,23)/t10-,16-/m0/s1 |
| InChI Key | RLUNJAZGVBZWOS-QFYYESIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23Br2N3O |
| Molecular Weight | 445.20 g/mol |
| Exact Mass | 445.01874 g/mol |
| Topological Polar Surface Area (TPSA) | 56.90 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-N-[2-(5,6-dibromo-1H-indol-3-yl)ethyl]-3-methyl-2-(methylamino)pentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s-n-2-56-dibromo-1h-indol-3-ylethyl-3-methyl-2-methylaminopentanamide.jpg "2D Structure of (2S,3S)-N-[2-(5,6-dibromo-1H-indol-3-yl)ethyl]-3-methyl-2-(methylamino)pentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6066 | 60.66% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4388 | 43.88% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.7832 | 78.32% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7171 | 71.71% |
| P-glycoprotein inhibitior | - | 0.6768 | 67.68% |
| P-glycoprotein substrate | + | 0.7245 | 72.45% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6848 | 68.48% |
| CYP3A4 inhibition | + | 0.6028 | 60.28% |
| CYP2C9 inhibition | - | 0.7084 | 70.84% |
| CYP2C19 inhibition | + | 0.6073 | 60.73% |
| CYP2D6 inhibition | - | 0.8360 | 83.60% |
| CYP1A2 inhibition | + | 0.8233 | 82.33% |
| CYP2C8 inhibition | - | 0.7587 | 75.87% |
| CYP inhibitory promiscuity | + | 0.6827 | 68.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8022 | 80.22% |
| Carcinogenicity (trinary) | Non-required | 0.6641 | 66.41% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9891 | 98.91% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8046 | 80.46% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9082 | 90.82% |
| Acute Oral Toxicity (c) | III | 0.5901 | 59.01% |
| Estrogen receptor binding | + | 0.6872 | 68.72% |
| Androgen receptor binding | - | 0.6083 | 60.83% |
| Thyroid receptor binding | + | 0.7492 | 74.92% |
| Glucocorticoid receptor binding | + | 0.7763 | 77.63% |
| Aromatase binding | + | 0.5730 | 57.30% |
| PPAR gamma | - | 0.5257 | 52.57% |
| Honey bee toxicity | - | 0.9201 | 92.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7002 | 70.02% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.22% | 98.59% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.87% | 97.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.39% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.69% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.42% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.11% | 97.21% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.87% | 92.88% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.79% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.52% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.21% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.13% | 90.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.21% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.02% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.58% | 89.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.40% | 89.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.24% | 96.95% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.07% | 96.06% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.05% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163105838 |
| LOTUS | LTS0015465 |
| wikiData | Q105240533 |