Serine, 3-(7-oxo-4-oxa-1-azabicyclo(3.2.0)hept-3-yl)-N-L-valyl-
| Internal ID | 2a7b8264-423b-45a4-9a5e-87f18b125130 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxy-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(11(18)13(20)21)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/t6?,8?,9-,10?,11?/m0/s1 |
| InChI Key | LAYRWBLEHAAUDH-IJBOIRIQSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H21N3O6 |
| Molecular Weight | 315.32 g/mol |
| Exact Mass | 315.14303540 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -2.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| Serine, 3-(7-oxo-4-oxa-1-azabicyclo(3.2.0)hept-3-yl)-N-L-valyl- |
| DTXSID80908176 |
| 3-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-2-hydroxy-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)propanoic acid |
| 3-{[(2S)-2-Amino-1-hydroxy-3-methylbutylidene]amino}-2-hydroxy-3-(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8049 | 80.49% |
| Caco-2 | - | 0.8672 | 86.72% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5585 | 55.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9409 | 94.09% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9690 | 96.90% |
| P-glycoprotein inhibitior | - | 0.8996 | 89.96% |
| P-glycoprotein substrate | + | 0.5323 | 53.23% |
| CYP3A4 substrate | + | 0.5377 | 53.77% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8080 | 80.80% |
| CYP3A4 inhibition | - | 0.9914 | 99.14% |
| CYP2C9 inhibition | - | 0.9146 | 91.46% |
| CYP2C19 inhibition | - | 0.8794 | 87.94% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.9041 | 90.41% |
| CYP2C8 inhibition | - | 0.9710 | 97.10% |
| CYP inhibitory promiscuity | - | 0.9955 | 99.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6115 | 61.15% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9882 | 98.82% |
| Skin irritation | - | 0.7668 | 76.68% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8060 | 80.60% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.8658 | 86.58% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7546 | 75.46% |
| Acute Oral Toxicity (c) | III | 0.5765 | 57.65% |
| Estrogen receptor binding | + | 0.7226 | 72.26% |
| Androgen receptor binding | - | 0.5139 | 51.39% |
| Thyroid receptor binding | - | 0.6304 | 63.04% |
| Glucocorticoid receptor binding | - | 0.5458 | 54.58% |
| Aromatase binding | - | 0.7160 | 71.60% |
| PPAR gamma | - | 0.6215 | 62.15% |
| Honey bee toxicity | - | 0.9564 | 95.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.6815 | 68.15% |
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 | 97.65% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.27% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.67% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.65% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.49% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.57% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.28% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.44% | 95.58% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.82% | 94.45% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.44% | 80.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.37% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.47% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.18% | 89.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.94% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.90% | 98.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.66% | 94.66% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.56% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.03% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.16% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.94% | 85.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.84% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.75% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.35% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.30% | 97.09% |
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 | 59725 |
| LOTUS | LTS0052911 |
| wikiData | Q105149093 |