Moloka'Iakitamide
| Internal ID | c83cdf1d-1d28-4aa1-bff9-de7b116f9165 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | N'-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]oxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H17Br2N3O3/c14-9-6-8(2-3-16)7-10(15)11(9)21-5-1-4-18-13(20)12(17)19/h6-7H,1-5,16H2,(H2,17,19)(H,18,20) |
| InChI Key | NMOWVTVURUKLSV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H17Br2N3O3 |
| Molecular Weight | 423.10 g/mol |
| Exact Mass | 422.96162 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL478006 |
| N-[3-[2,6-Dibromo-4-(2-aminoethyl)phenoxy]propyl]oxamide |
| N'-[3-[4-(2-Aminoethyl)-2,6-dibromophenoxy]propyl]oxamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | - | 0.5656 | 56.56% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6850 | 68.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8788 | 87.88% |
| P-glycoprotein inhibitior | - | 0.8855 | 88.55% |
| P-glycoprotein substrate | - | 0.5977 | 59.77% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7002 | 70.02% |
| CYP3A4 inhibition | - | 0.8777 | 87.77% |
| CYP2C9 inhibition | - | 0.7517 | 75.17% |
| CYP2C19 inhibition | + | 0.6682 | 66.82% |
| CYP2D6 inhibition | - | 0.8355 | 83.55% |
| CYP1A2 inhibition | + | 0.5630 | 56.30% |
| CYP2C8 inhibition | - | 0.5613 | 56.13% |
| CYP inhibitory promiscuity | - | 0.5610 | 56.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7003 | 70.03% |
| Carcinogenicity (trinary) | Non-required | 0.6564 | 65.64% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9314 | 93.14% |
| Skin irritation | - | 0.7687 | 76.87% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6419 | 64.19% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8538 | 85.38% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.9417 | 94.17% |
| Acute Oral Toxicity (c) | III | 0.7529 | 75.29% |
| Estrogen receptor binding | + | 0.7669 | 76.69% |
| Androgen receptor binding | - | 0.5178 | 51.78% |
| Thyroid receptor binding | + | 0.6854 | 68.54% |
| Glucocorticoid receptor binding | + | 0.6156 | 61.56% |
| Aromatase binding | - | 0.4920 | 49.20% |
| PPAR gamma | + | 0.6081 | 60.81% |
| Honey bee toxicity | - | 0.9107 | 91.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | - | 0.6795 | 67.95% |
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 | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.28% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.91% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.69% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.83% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.18% | 90.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.80% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.71% | 94.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.26% | 90.24% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.48% | 94.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.03% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.23% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.40% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.30% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.07% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.02% | 90.71% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.28% | 93.81% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.87% | 89.67% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.62% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.60% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25016409 |
| LOTUS | LTS0079220 |
| wikiData | Q105181900 |