(2S)-2-acetamido-3-[(4S,5S)-4-[[(3S)-2-[(2R)-2-(2-amino-2-oxoethyl)heptanoyl]diazinane-3-carbonyl]amino]-5-methyl-3-oxoheptyl]sulfanylpropanoic acid
| Internal ID | b9b4d3ec-2653-4e7e-aa21-6c2a8df249db |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S)-2-acetamido-3-[(4S,5S)-4-[[(3S)-2-[(2R)-2-(2-amino-2-oxoethyl)heptanoyl]diazinane-3-carbonyl]amino]-5-methyl-3-oxoheptyl]sulfanylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H47N5O7S/c1-5-7-8-10-19(15-23(28)35)26(37)32-21(11-9-13-29-32)25(36)31-24(17(3)6-2)22(34)12-14-40-16-20(27(38)39)30-18(4)33/h17,19-21,24,29H,5-16H2,1-4H3,(H2,28,35)(H,30,33)(H,31,36)(H,38,39)/t17-,19+,20+,21-,24-/m0/s1 |
| InChI Key | PFUWJTIKMOLFOQ-DXGKXZIESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H47N5O7S |
| Molecular Weight | 585.80 g/mol |
| Exact Mass | 585.31962003 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of (2S)-2-acetamido-3-[(4S,5S)-4-[[(3S)-2-[(2R)-2-(2-amino-2-oxoethyl)heptanoyl]diazinane-3-carbonyl]amino]-5-methyl-3-oxoheptyl]sulfanylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cb534080-8345-11ee-ab8b-cb3c918ec133.jpg "2D Structure of (2S)-2-acetamido-3-[(4S,5S)-4-[[(3S)-2-[(2R)-2-(2-amino-2-oxoethyl)heptanoyl]diazinane-3-carbonyl]amino]-5-methyl-3-oxoheptyl]sulfanylpropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7215 | 72.15% |
| Caco-2 | - | 0.8318 | 83.18% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | + | 0.5748 | 57.48% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7279 | 72.79% |
| P-glycoprotein inhibitior | + | 0.6834 | 68.34% |
| P-glycoprotein substrate | + | 0.7938 | 79.38% |
| CYP3A4 substrate | + | 0.6842 | 68.42% |
| CYP2C9 substrate | + | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.8864 | 88.64% |
| CYP2C9 inhibition | - | 0.8461 | 84.61% |
| CYP2C19 inhibition | - | 0.8429 | 84.29% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.8906 | 89.06% |
| CYP2C8 inhibition | - | 0.6088 | 60.88% |
| CYP inhibitory promiscuity | - | 0.9946 | 99.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5669 | 56.69% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9307 | 93.07% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5546 | 55.46% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8534 | 85.34% |
| Nephrotoxicity | - | 0.6275 | 62.75% |
| Acute Oral Toxicity (c) | III | 0.6410 | 64.10% |
| Estrogen receptor binding | + | 0.7344 | 73.44% |
| Androgen receptor binding | + | 0.5858 | 58.58% |
| Thyroid receptor binding | - | 0.4888 | 48.88% |
| Glucocorticoid receptor binding | + | 0.6335 | 63.35% |
| Aromatase binding | + | 0.6185 | 61.85% |
| PPAR gamma | + | 0.5939 | 59.39% |
| Honey bee toxicity | - | 0.8566 | 85.66% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5790 | 57.90% |
| Fish aquatic toxicity | - | 0.4304 | 43.04% |
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 | 99.57% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.75% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.42% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 95.92% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.19% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.16% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.52% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.97% | 98.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.96% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.70% | 93.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 93.54% | 96.85% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.11% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.48% | 95.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 92.19% | 97.06% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.97% | 91.81% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.75% | 97.21% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.54% | 97.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.30% | 94.66% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.98% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.48% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.68% | 92.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.66% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.40% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.37% | 92.12% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.27% | 98.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.79% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.10% | 91.11% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 87.84% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.75% | 89.50% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 87.61% | 96.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.57% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.87% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.53% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.52% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.40% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.92% | 96.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 84.69% | 98.94% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.25% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.46% | 97.50% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 82.46% | 97.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.32% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.83% | 99.23% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.15% | 96.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.02% | 97.14% |
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 | 163030127 |
| LOTUS | LTS0019782 |
| wikiData | Q105208170 |