6-[[(2R)-2-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
| Internal ID | 5c3bedc5-fbb0-48a5-8cf4-1f6f1c817ed6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 6-[[(2R)-2-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)O)NC(=O)C(CS)(N)NC(=O)CCCCC(=O)O |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)O)NC(=O)[C@@](CS)(N)NC(=O)CCCCC(=O)O |
| InChI | InChI=1S/C14H25N3O6S/c1-8(2)11(12(21)22)16-13(23)14(15,7-24)17-9(18)5-3-4-6-10(19)20/h8,11,24H,3-7,15H2,1-2H3,(H,16,23)(H,17,18)(H,19,20)(H,21,22)/t11-,14-/m0/s1 |
| InChI Key | PFVRHYUXQWBCHT-FZMZJTMJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H25N3O6S |
| Molecular Weight | 363.43 g/mol |
| Exact Mass | 363.14640670 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 6-[[(2R)-2-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fdc60ad0-8652-11ee-adf2-211e1f0a1e44.jpg "2D Structure of 6-[[(2R)-2-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5139 | 51.39% |
| Caco-2 | - | 0.9012 | 90.12% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6636 | 66.36% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9189 | 91.89% |
| P-glycoprotein inhibitior | - | 0.8695 | 86.95% |
| P-glycoprotein substrate | - | 0.6698 | 66.98% |
| CYP3A4 substrate | - | 0.5306 | 53.06% |
| CYP2C9 substrate | + | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.8737 | 87.37% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.8935 | 89.35% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.9144 | 91.44% |
| CYP2C8 inhibition | - | 0.9413 | 94.13% |
| CYP inhibitory promiscuity | - | 0.9811 | 98.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7070 | 70.70% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9949 | 99.49% |
| Skin irritation | - | 0.8347 | 83.47% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7698 | 76.98% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6230 | 62.30% |
| skin sensitisation | - | 0.8864 | 88.64% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5420 | 54.20% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7117 | 71.17% |
| Acute Oral Toxicity (c) | III | 0.6633 | 66.33% |
| Estrogen receptor binding | - | 0.5155 | 51.55% |
| Androgen receptor binding | - | 0.7105 | 71.05% |
| Thyroid receptor binding | + | 0.5889 | 58.89% |
| Glucocorticoid receptor binding | + | 0.7009 | 70.09% |
| Aromatase binding | - | 0.5679 | 56.79% |
| PPAR gamma | + | 0.6097 | 60.97% |
| Honey bee toxicity | - | 0.9509 | 95.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6268 | 62.68% |
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 | 97.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.70% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.83% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.29% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.23% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 90.59% | 92.26% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.32% | 94.45% |
| CHEMBL3468 | P55210 | Caspase-7 | 90.30% | 95.68% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.51% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.92% | 97.29% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.35% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.33% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.83% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.71% | 93.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.58% | 95.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.65% | 95.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.31% | 97.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.09% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.96% | 90.20% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.71% | 89.50% |
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 | 151447743 |
| LOTUS | LTS0112706 |
| wikiData | Q105208188 |