2-[[1-[2-Benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
| Internal ID | 976900d9-f3d1-4177-a02b-9357b34762bf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[1-[2-benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42N6O5/c1-5-19-16-34(23(18(19)4)25(36)33-22(27(38)39)15-17(2)3)26(37)21(13-9-10-14-31-28(29)30)32-24(35)20-11-7-6-8-12-20/h5-8,11-12,17-18,21-23H,9-10,13-16H2,1-4H3,(H,32,35)(H,33,36)(H,38,39)(H4,29,30,31) |
| InChI Key | BJWAMDSUOTWAAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42N6O5 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.32166846 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[[1-[2-Benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a3fee780-8561-11ee-baab-79b6d6a3c189.jpg "2D Structure of 2-[[1-[2-Benzamido-6-(diaminomethylideneamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8388 | 83.88% |
| Caco-2 | - | 0.8344 | 83.44% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6073 | 60.73% |
| OATP2B1 inhibitior | - | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.6431 | 64.31% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7895 | 78.95% |
| P-glycoprotein inhibitior | + | 0.7934 | 79.34% |
| P-glycoprotein substrate | + | 0.8310 | 83.10% |
| CYP3A4 substrate | + | 0.6650 | 66.50% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.7329 | 73.29% |
| CYP2C9 inhibition | - | 0.7550 | 75.50% |
| CYP2C19 inhibition | - | 0.7099 | 70.99% |
| CYP2D6 inhibition | - | 0.8851 | 88.51% |
| CYP1A2 inhibition | - | 0.7763 | 77.63% |
| CYP2C8 inhibition | - | 0.6148 | 61.48% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9635 | 96.35% |
| Skin irritation | - | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5276 | 52.76% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5392 | 53.92% |
| skin sensitisation | - | 0.8430 | 84.30% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6920 | 69.20% |
| Acute Oral Toxicity (c) | III | 0.6177 | 61.77% |
| Estrogen receptor binding | + | 0.6493 | 64.93% |
| Androgen receptor binding | + | 0.5256 | 52.56% |
| Thyroid receptor binding | + | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | + | 0.6905 | 69.05% |
| Aromatase binding | + | 0.5761 | 57.61% |
| PPAR gamma | + | 0.6775 | 67.75% |
| Honey bee toxicity | - | 0.8536 | 85.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 98.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.14% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.20% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.25% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.89% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.79% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.24% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.00% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.81% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.23% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.75% | 98.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.39% | 93.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.37% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 90.54% | 97.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.64% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.56% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.04% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.37% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.99% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.22% | 93.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.27% | 90.20% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.64% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74070906 |
| LOTUS | LTS0077259 |
| wikiData | Q103816801 |