Bacampicillin
| Internal ID | 0cd5447d-a9bb-4027-9031-e6c309cfad91 |
| Taxonomy | Organoheterocyclic compounds > Lactams > Beta lactams > Penams > Penicillins |
| IUPAC Name | 1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 |
| InChI Key | PFOLLRNADZZWEX-FFGRCDKISA-N |
| Popularity | 203 references in papers |
| Molecular Formula | C21H27N3O7S |
| Molecular Weight | 465.50 g/mol |
| Exact Mass | 465.15697138 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| 50972-17-3 |
| Bacampicilline |
| Penglobe |
| bacampicillinum |
| Bacampicilina |
| CHEBI:2968 |
| 1'-Ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate |
| 1-ethoxycarbonyloxyethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate |
| Bacampicillin (INN) |
| 8GM2J22278 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5906 | 59.06% |
| Caco-2 | - | 0.8181 | 81.81% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6449 | 64.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.7737 | 77.37% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8416 | 84.16% |
| P-glycoprotein inhibitior | - | 0.4494 | 44.94% |
| P-glycoprotein substrate | - | 0.6198 | 61.98% |
| CYP3A4 substrate | + | 0.6253 | 62.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | + | 0.7960 | 79.60% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.8914 | 89.14% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.6490 | 64.90% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9727 | 97.27% |
| Skin irritation | - | 0.7508 | 75.08% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5449 | 54.49% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5116 | 51.16% |
| skin sensitisation | - | 0.7763 | 77.63% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5926 | 59.26% |
| Acute Oral Toxicity (c) | IV | 0.4392 | 43.92% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6831 | 68.31% |
| Thyroid receptor binding | + | 0.5579 | 55.79% |
| Glucocorticoid receptor binding | + | 0.7616 | 76.16% |
| Aromatase binding | - | 0.5239 | 52.39% |
| PPAR gamma | + | 0.6688 | 66.88% |
| Honey bee toxicity | - | 0.7704 | 77.04% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
4 nM |
Potency |
via Super-PRED
|
| CHEMBL1947 | P10828 | Thyroid hormone receptor beta-1 |
35.5 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.94% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.35% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.42% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.50% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.13% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.42% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.80% | 97.50% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.83% | 96.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.86% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.66% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.19% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.06% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.88% | 82.69% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.76% | 93.04% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.16% | 88.81% |
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 | 441397 |
| LOTUS | LTS0183677 |
| wikiData | Q2878140 |