N-[5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxy-4-methylsulfonylbenzamide
| Internal ID | 1e3fa13d-3066-4077-a06b-70a8cd7e193a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | N-[5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxy-4-methylsulfonylbenzamide |
| SMILES (Canonical) | CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)NC(CCCN=C(N)NC(=O)C2=C(C(=CC=C2)O)O)C(=O)NCC(=O)NC3CCCN(C3=O)O)O)O |
| SMILES (Isomeric) | CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)NC(CCCN=C(N)NC(=O)C2=C(C(=CC=C2)O)O)C(=O)NCC(=O)NC3CCCN(C3=O)O)O)O |
| InChI | InChI=1S/C28H35N7O12S/c1-48(46,47)19-10-9-15(22(39)23(19)40)24(41)33-16(26(43)31-13-20(37)32-17-7-4-12-35(45)27(17)44)6-3-11-30-28(29)34-25(42)14-5-2-8-18(36)21(14)38/h2,5,8-10,16-17,36,38-40,45H,3-4,6-7,11-13H2,1H3,(H,31,43)(H,32,37)(H,33,41)(H3,29,30,34,42) |
| InChI Key | PWKIBNJRODWPRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35N7O12S |
| Molecular Weight | 693.70 g/mol |
| Exact Mass | 693.20644075 g/mol |
| Topological Polar Surface Area (TPSA) | 319.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.85 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-[5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxy-4-methylsulfonylbenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/fcf73f50-872d-11ee-b021-178e603ceb56.jpg "2D Structure of N-[5-[[amino-[(2,3-dihydroxybenzoyl)amino]methylidene]amino]-1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]-2,3-dihydroxy-4-methylsulfonylbenzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6129 | 61.29% |
| Caco-2 | - | 0.8805 | 88.05% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4726 | 47.26% |
| OATP2B1 inhibitior | - | 0.5701 | 57.01% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5783 | 57.83% |
| P-glycoprotein inhibitior | + | 0.7449 | 74.49% |
| P-glycoprotein substrate | + | 0.8477 | 84.77% |
| CYP3A4 substrate | + | 0.7021 | 70.21% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8381 | 83.81% |
| CYP3A4 inhibition | - | 0.6834 | 68.34% |
| CYP2C9 inhibition | - | 0.7088 | 70.88% |
| CYP2C19 inhibition | - | 0.7325 | 73.25% |
| CYP2D6 inhibition | - | 0.8604 | 86.04% |
| CYP1A2 inhibition | - | 0.8026 | 80.26% |
| CYP2C8 inhibition | + | 0.5083 | 50.83% |
| CYP inhibitory promiscuity | - | 0.9505 | 95.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.5647 | 56.47% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | - | 0.7576 | 75.76% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7312 | 73.12% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5682 | 56.82% |
| skin sensitisation | - | 0.8314 | 83.14% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6166 | 61.66% |
| Acute Oral Toxicity (c) | III | 0.5739 | 57.39% |
| Estrogen receptor binding | + | 0.7607 | 76.07% |
| Androgen receptor binding | + | 0.6752 | 67.52% |
| Thyroid receptor binding | + | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | - | 0.4679 | 46.79% |
| Aromatase binding | + | 0.6382 | 63.82% |
| PPAR gamma | + | 0.6879 | 68.79% |
| Honey bee toxicity | - | 0.8291 | 82.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.4146 | 41.46% |
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 | 99.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.61% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.40% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.32% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.46% | 95.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.87% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.36% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 92.91% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.84% | 90.08% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.28% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.40% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.87% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.01% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.81% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.69% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.40% | 94.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.30% | 80.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.49% | 98.33% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 88.47% | 97.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.42% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.76% | 96.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 86.06% | 83.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.80% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.83% | 82.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.19% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.71% | 97.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.22% | 99.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.99% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.78% | 98.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.71% | 91.03% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.65% | 95.52% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.43% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.08% | 95.58% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.98% | 89.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.77% | 96.47% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 80.12% | 96.76% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.06% | 89.33% |
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 | 163020312 |
| LOTUS | LTS0178193 |
| wikiData | Q104195481 |