Cystobactamid 449
| Internal ID | c2e6d11d-b470-4d42-88c3-334c0a7d4fb0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Anilides > Aromatic anilides > Benzanilides |
| IUPAC Name | 4-[[4-[(4-aminobenzoyl)amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H23N3O6/c1-13(2)33-21-19(27-22(29)14-3-7-16(25)8-4-14)12-11-18(20(21)28)23(30)26-17-9-5-15(6-10-17)24(31)32/h3-13,28H,25H2,1-2H3,(H,26,30)(H,27,29)(H,31,32) |
| InChI Key | ULWFDPNKAYQTJS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H23N3O6 |
| Molecular Weight | 449.50 g/mol |
| Exact Mass | 449.15868546 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| 4-[[4-[(4-aminobenzoyl)amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid |
| 4-(4-(4-Aminobenzamido)-2-hydroxy-3-(propan-2-yloxy)benzamido)benzoate |
| 4-[4-(4-Aminobenzamido)-2-hydroxy-3-(propan-2-yloxy)benzamido]benzoate |
| 4-((4-((4-aminobenzoyl)amino)-2-hydroxy-3-propan-2-yloxybenzoyl)amino)benzoic acid |
| RefChem:130251 |
| CHEBI:219894 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7299 | 72.99% |
| Caco-2 | - | 0.8215 | 82.15% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7776 | 77.76% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9186 | 91.86% |
| OATP1B3 inhibitior | + | 0.9246 | 92.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5653 | 56.53% |
| P-glycoprotein inhibitior | + | 0.5947 | 59.47% |
| P-glycoprotein substrate | - | 0.5256 | 52.56% |
| CYP3A4 substrate | - | 0.5499 | 54.99% |
| CYP2C9 substrate | - | 0.6233 | 62.33% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | - | 0.9240 | 92.40% |
| CYP2C9 inhibition | - | 0.8220 | 82.20% |
| CYP2C19 inhibition | - | 0.7843 | 78.43% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.8108 | 81.08% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8061 | 80.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7377 | 73.77% |
| Carcinogenicity (trinary) | Non-required | 0.6476 | 64.76% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.9097 | 90.97% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5737 | 57.37% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5194 | 51.94% |
| skin sensitisation | - | 0.9349 | 93.49% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6015 | 60.15% |
| Acute Oral Toxicity (c) | III | 0.7186 | 71.86% |
| Estrogen receptor binding | + | 0.5537 | 55.37% |
| Androgen receptor binding | + | 0.8895 | 88.95% |
| Thyroid receptor binding | + | 0.5772 | 57.72% |
| Glucocorticoid receptor binding | + | 0.6936 | 69.36% |
| Aromatase binding | - | 0.5300 | 53.00% |
| PPAR gamma | + | 0.7602 | 76.02% |
| Honey bee toxicity | - | 0.9452 | 94.52% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 99.17% | 89.34% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 98.15% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.55% | 87.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.28% | 94.42% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 90.77% | 95.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.73% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.51% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.05% | 95.56% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 88.93% | 95.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.34% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.71% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.27% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.12% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.55% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.01% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.32% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.26% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.31% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.04% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.78% | 96.90% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.19% | 97.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684630 |
| LOTUS | LTS0094741 |
| wikiData | Q105275386 |