2-[[4-Methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid
| Internal ID | b28be5d2-f0ad-4986-8f34-c9dc58bba374 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[[4-methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29N3O4/c1-15(2)13-20(22(28)25-18-12-8-7-11-17(18)23(29)30)26-21(27)19(24-3)14-16-9-5-4-6-10-16/h4-12,15,19-20,24H,13-14H2,1-3H3,(H,25,28)(H,26,27)(H,29,30) |
| InChI Key | UBDWLHPISVQREF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29N3O4 |
| Molecular Weight | 411.50 g/mol |
| Exact Mass | 411.21580641 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[[4-Methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-4-methyl-2-2-methylamino-3-phenylpropanoylaminopentanoylaminobenzoic-acid.jpg "2D Structure of 2-[[4-Methyl-2-[[2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6735 | 67.35% |
| Caco-2 | + | 0.5188 | 51.88% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7325 | 73.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9899 | 98.99% |
| BSEP inhibitior | + | 0.9355 | 93.55% |
| P-glycoprotein inhibitior | - | 0.5245 | 52.45% |
| P-glycoprotein substrate | + | 0.6439 | 64.39% |
| CYP3A4 substrate | - | 0.5524 | 55.24% |
| CYP2C9 substrate | + | 0.6307 | 63.07% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.7846 | 78.46% |
| CYP2C9 inhibition | - | 0.6900 | 69.00% |
| CYP2C19 inhibition | - | 0.6625 | 66.25% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.7397 | 73.97% |
| CYP2C8 inhibition | - | 0.5968 | 59.68% |
| CYP inhibitory promiscuity | - | 0.8220 | 82.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7218 | 72.18% |
| Carcinogenicity (trinary) | Non-required | 0.7199 | 71.99% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9842 | 98.42% |
| Skin irritation | - | 0.8594 | 85.94% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7710 | 77.10% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5285 | 52.85% |
| skin sensitisation | - | 0.9119 | 91.19% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.8299 | 82.99% |
| Acute Oral Toxicity (c) | III | 0.6014 | 60.14% |
| Estrogen receptor binding | + | 0.5985 | 59.85% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | - | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | + | 0.6658 | 66.58% |
| Aromatase binding | - | 0.4904 | 49.04% |
| PPAR gamma | + | 0.7031 | 70.31% |
| Honey bee toxicity | - | 0.8991 | 89.91% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.53% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.86% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.14% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.00% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.26% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.14% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.78% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.83% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.77% | 93.04% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.96% | 97.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.72% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.76% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.28% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.91% | 97.14% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 83.43% | 92.50% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 82.56% | 80.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.45% | 85.83% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.45% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.03% | 89.34% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.96% | 98.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.90% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.76% | 97.50% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.55% | 92.80% |
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 | 162945768 |
| LOTUS | LTS0266246 |
| wikiData | Q104198015 |