Sulfazecin
| Internal ID | 6cc66bfa-5bf7-4a6d-b9f5-8fce82ad053b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R)-2-amino-5-[[(2R)-1-[[(3R)-3-methoxy-2-oxo-1-sulfoazetidin-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/t6-,7-,12-/m1/s1 |
| InChI Key | MOBOUQJWGBVNCR-NQYJQULFSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C12H20N4O9S |
| Molecular Weight | 396.38 g/mol |
| Exact Mass | 396.09509940 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -5.30 |
| Atomic LogP (AlogP) | -3.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| 77912-79-9 |
| Sulfazecin free acid |
| X83NW9A0Y8 |
| Antibiotic G 6302 |
| Antibiotic EM 5210 |
| UNII-X83NW9A0Y8 |
| SULFAZECIN [MI] |
| SULFAZECIN, (+)- |
| ANTIBIOTIC EM-5210 |
| SCHEMBL209149 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9330 | 93.30% |
| Caco-2 | - | 0.8734 | 87.34% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4292 | 42.92% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8536 | 85.36% |
| P-glycoprotein inhibitior | - | 0.8360 | 83.60% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5649 | 56.49% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | - | 0.9624 | 96.24% |
| CYP2C9 inhibition | - | 0.7794 | 77.94% |
| CYP2C19 inhibition | - | 0.7391 | 73.91% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | - | 0.7795 | 77.95% |
| CYP2C8 inhibition | - | 0.9130 | 91.30% |
| CYP inhibitory promiscuity | - | 0.9895 | 98.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5796 | 57.96% |
| Carcinogenicity (trinary) | Non-required | 0.5828 | 58.28% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9884 | 98.84% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6693 | 66.93% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5498 | 54.98% |
| skin sensitisation | - | 0.8316 | 83.16% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7202 | 72.02% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7532 | 75.32% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | - | 0.6281 | 62.81% |
| Androgen receptor binding | + | 0.5751 | 57.51% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | + | 0.6084 | 60.84% |
| Aromatase binding | - | 0.6865 | 68.65% |
| PPAR gamma | - | 0.6427 | 64.27% |
| Honey bee toxicity | - | 0.9027 | 90.27% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.4397 | 43.97% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.92% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.69% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.28% | 99.35% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.05% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.68% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.55% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.28% | 94.66% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.22% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.05% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.89% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.69% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.54% | 93.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.31% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.55% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.47% | 96.47% |
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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| PubChem | 9908721 |
| LOTUS | LTS0058033 |
| wikiData | Q27293666 |