Dapdiamide D
| Internal ID | 106d84b3-5246-486a-bd52-76065fc0482d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S)-3-amino-2-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)O)NC(=O)C(CN)NC(=O)C=CC(=O)N |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CN)NC(=O)/C=C/C(=O)N |
| InChI | InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(5-13)15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/b4-3+/t7-,10-/m0/s1 |
| InChI Key | IRWJJINNIZZEIB-BRUQVKLWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H20N4O5 |
| Molecular Weight | 300.31 g/mol |
| Exact Mass | 300.14336975 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -2.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| (2S)-2-[[(2S)-3-amino-2-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-3-methylbutanoic acid |
| (2S)-2-(((2S)-2-(((E)-4-amino-4-oxobut-2-enoyl)amino)-3-azaniumylpropanoyl)amino)-3-methylbutanoate |
| (2S)-2-(((2S)-3-amino-1-hydroxy-2-(((2E)-1-hydroxy-3-(C-hydroxycarbonimidoyl)prop-2-en-1-ylidene)amino)propylidene)amino)-3-methylbutanoate |
| (2S)-2-(((2S)-3-amino-2-(((E)-4-amino-4-oxobut-2-enoyl)amino)propanoyl)amino)-3-methylbutanoic acid |
| (2S)-2-[[(2S)-2-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-3-azaniumylpropanoyl]amino]-3-methylbutanoate |
| (2S)-2-{[(2S)-3-amino-1-hydroxy-2-{[(2E)-1-hydroxy-3-(C-hydroxycarbonimidoyl)prop-2-en-1-ylidene]amino}propylidene]amino}-3-methylbutanoate |
| RefChem:130912 |
| SCHEMBL29884300 |
| CHEBI:204720 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7313 | 73.13% |
| Caco-2 | - | 0.8738 | 87.38% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5863 | 58.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9305 | 93.05% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9664 | 96.64% |
| P-glycoprotein inhibitior | - | 0.9303 | 93.03% |
| P-glycoprotein substrate | - | 0.6232 | 62.32% |
| CYP3A4 substrate | - | 0.5750 | 57.50% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | - | 0.9538 | 95.38% |
| CYP2C9 inhibition | - | 0.9427 | 94.27% |
| CYP2C19 inhibition | - | 0.9273 | 92.73% |
| CYP2D6 inhibition | - | 0.9641 | 96.41% |
| CYP1A2 inhibition | - | 0.9419 | 94.19% |
| CYP2C8 inhibition | - | 0.9216 | 92.16% |
| CYP inhibitory promiscuity | - | 0.9914 | 99.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6968 | 69.68% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.9894 | 98.94% |
| Skin irritation | - | 0.8043 | 80.43% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.6646 | 66.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7524 | 75.24% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9083 | 90.83% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5564 | 55.64% |
| Acute Oral Toxicity (c) | III | 0.6295 | 62.95% |
| Estrogen receptor binding | - | 0.6661 | 66.61% |
| Androgen receptor binding | - | 0.6510 | 65.10% |
| Thyroid receptor binding | - | 0.7062 | 70.62% |
| Glucocorticoid receptor binding | - | 0.5480 | 54.80% |
| Aromatase binding | - | 0.7043 | 70.43% |
| PPAR gamma | - | 0.5491 | 54.91% |
| Honey bee toxicity | - | 0.9345 | 93.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.6801 | 68.01% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.27% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.07% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.04% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.69% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.61% | 96.47% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.36% | 92.29% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.78% | 89.50% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.43% | 97.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.15% | 96.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.04% | 93.67% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.94% | 97.06% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 83.03% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.78% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.74% | 97.21% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.35% | 90.24% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 81.66% | 96.28% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.76% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 45379390 |
| LOTUS | LTS0039995 |
| wikiData | Q77419731 |