Cystobactamid 507
| Internal ID | ddded7a0-7d16-4134-8575-8e4fefab103b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides |
| IUPAC Name | 4-[[4-[(4-aminobenzoyl)amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H29N3O7/c1-14(2)36-22-13-17(27(34)35)7-11-20(22)29-26(33)19-10-12-21(24(23(19)31)37-15(3)4)30-25(32)16-5-8-18(28)9-6-16/h5-15,31H,28H2,1-4H3,(H,29,33)(H,30,32)(H,34,35) |
| InChI Key | NUEKUSNLADIYQR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H29N3O7 |
| Molecular Weight | 507.50 g/mol |
| Exact Mass | 507.20055027 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| SCHEMBL16392463 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7276 | 72.76% |
| Caco-2 | - | 0.8005 | 80.05% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7814 | 78.14% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9040 | 90.40% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7833 | 78.33% |
| P-glycoprotein inhibitior | + | 0.7299 | 72.99% |
| P-glycoprotein substrate | + | 0.5790 | 57.90% |
| CYP3A4 substrate | - | 0.5211 | 52.11% |
| CYP2C9 substrate | - | 0.6233 | 62.33% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | - | 0.8314 | 83.14% |
| CYP2C9 inhibition | - | 0.7937 | 79.37% |
| CYP2C19 inhibition | - | 0.7497 | 74.97% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.8495 | 84.95% |
| CYP2C8 inhibition | + | 0.6496 | 64.96% |
| CYP inhibitory promiscuity | - | 0.8139 | 81.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7277 | 72.77% |
| Carcinogenicity (trinary) | Non-required | 0.6036 | 60.36% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9237 | 92.37% |
| Skin irritation | - | 0.9137 | 91.37% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4461 | 44.61% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5556 | 55.56% |
| skin sensitisation | - | 0.9373 | 93.73% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5255 | 52.55% |
| Acute Oral Toxicity (c) | III | 0.6864 | 68.64% |
| Estrogen receptor binding | + | 0.6902 | 69.02% |
| Androgen receptor binding | + | 0.8970 | 89.70% |
| Thyroid receptor binding | + | 0.6183 | 61.83% |
| Glucocorticoid receptor binding | + | 0.8015 | 80.15% |
| Aromatase binding | - | 0.5091 | 50.91% |
| PPAR gamma | + | 0.6863 | 68.63% |
| Honey bee toxicity | - | 0.9344 | 93.44% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7252 | 72.52% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 99.31% | 89.34% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.36% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.03% | 81.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.71% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.90% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.22% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.10% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.40% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.24% | 90.20% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 86.29% | 95.48% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.16% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.97% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.67% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.23% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.83% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.51% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.87% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.50% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.90% | 91.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.70% | 95.71% |
| CHEMBL3194 | P02766 | Transthyretin | 82.18% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.59% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.32% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 90646593 |
| LOTUS | LTS0048222 |
| wikiData | Q75063981 |